CAS 3304-51-6 H-Orn(Z)-OH (HCID 7009570)

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Basic information

CAS: 3304-51-6
Standard SMILES: N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: VULSXQYFUHKBAN-NSHDSACASA-N
Molecular formula: C13H18N2O4
Average molar mass: 266.29 g/mol

Names & identifiers

Preferred name: H-Orn(Z)-OH
IUPAC: (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoic acid
English name: N'-Cbz-L-ornithine
Molecular formula: C13H18N2O4
Molecular weight: 266.29

Names & synonyms

H-ORN(Z)-OHN'-Cbz-L-ornithineOrnithine, N5-[(phenylmethoxy)carbonyl]-L-Orn(Z)-OH(S)-2-Amino-5-(((benzyloxy)carbonyl)amino)pentanoic acidMFCD00037220Ndelta-Cbz-L-ornithineNdelta -(benzyloxycarbonyl)-L-ornithine(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoic acid(2S)-2-amino-5-{[(benzyloxy)carbonyl]amino}pentanoic acidM03132(2S)-2-amino-5-benzyloxycarbonylaminopentanoic acid

Show more names

Z-ORN-OHOrn(Z)Orn(Cbz)N-ORN(Z)-OHN-D-CBZ-L-ORNH-L-ORN(Z)-OHL-Orn(Cbz)-OHH-ORN(CBZ)-OH

n-delta-benzyloxycarbonyl-l-ornithineN5 -benzyloxycarbonyl-ornithineSCHEMBL4986552?-Benzyloxycarbonyl-L-ornithineVULSXQYFUHKBAN-NSHDSACASA-NNdelta -Carbobenzyloxy-L-ornithine(2S)-2-amino-5-[(benzyloxycarbN-|?-Benzyloxycarbonyl-L-ornithine

Database identifiers

CAS: 3304-51-6
PubChem CID: 7009570
Nikkaji: J262.404D

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 102 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 290

Physicochemical properties

Melting point: 248 · 248-252℃
Boiling point: 492.2 · 492.2±45.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: Acidic Alcohol (Sparingly), Aqueous Acid (Slightly)
pka: 2.51 · 2.51±0.24(Predicted)
form: Solid
color: White
InChI: 1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey: ZYGRWJVRLNJIMR-NSHDSACASA-N
SMILES: NCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O
CAS DataBase Reference: 3304 · 3304-51-6(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362