(3S)-3-amino-3-phenylpropanoic acid

HCID 686704

Substructure search Find similar structures

Basic information

CAS: 40856-44-8
Standard SMILES: N[C@@H](CC(=O)O)c1ccccc1
InChIKey: UJOYFRCOTPUKAK-QMMMGPOBSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol

Overview

(S)-3-amino-3-phenylpropanoic acid is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.

Names & identifiers

Preferred name: (3S)-3-amino-3-phenylpropanoic acid
IUPAC: (3S)-3-amino-3-phenylpropanoic acid
English name: (S)-3-Amino-3-phenylpropanoic acid
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

(3S)-3-amino-3-phenylpropanoic acidRefChem:401348(-)-3-Amino-3-phenylpropanoic acid609-874-3(s)-3-amino-3-phenylpropionic acid40856-44-8(s)-3-amino-3-phenylpropanoic acid(s)-beta-phenylalanineMFCD01076238(S)-ss-phenylalanineD-beta-PhenylalanineCambridge id 5100473

Show more names

S-PHAH-b-Phe-OHH-BETA-PHE-OHH-(S)-β-Phe-OHH-(S)-beta-Phe-OH(S)-B-PHENYLALANINERARECHEM LK HC T302(S)-β-Phenylalanine(S)-β3-phenylalanine(S)-3-Phenyl-β-alanine

(betaS)-beta-Aminobenzenepropanoic acidOprea1_051046SCHEMBL123765CHEBI:68525Benzenepropanoic acid, beta-amino-, (betaS)-C20488(S)-3-amino-3-phenylpropanoateL-beta-Phe-OH

Database identifiers

CAS: 40856-44-8
PubChem CID: 686704
ChEBI: CHEBI:68525
UNII: GZ5N3GS3WH
EC Number: 609-874-3
Nikkaji: J7.087D

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 251 · 251-253 °C(Solv: water (7732-18-5); acetone (67-64-1))
Boiling point: 307.5 · 307.5±30.0 °C(Predicted)
Density: 1.198 · 1.198±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Aqueous Acid (Sparingly)
form: Solid
pka: 3.45 · 3.45±0.12(Predicted)
color: White to Off-White
optical activity: -6 ° · -6.0°(C=0.0103.11 g/100ml H2O)
InChI: InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/s3
InChIKey: UJOYFRCOTPUKAK-SBYBRXNCNA-N
SMILES: [C@H](C1C=CC=CC=1)(N)CC(=O)O |&1:0,r|
CAS DataBase Reference: 40856 · 40856-44-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2922498590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesS)-β-Phenylalanine is a key building block used as an intermediate in the synthesis of pharmaceuticals.

Suppliers101 total

上海策嵘生物科技有限公司[email protected]

济南百隆化学有限公司[email protected] · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Additional notes · 1 item

DefinitionChEBI: (S)-3-amino-3-phenylpropanoic acid is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.