CAS 154212-61-0 Ureidovaline (HCID 9818282)

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Basic information

CAS: 154212-61-0
Standard SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChIKey: OSQWRZICKAOBFA-NSHDSACASA-N
Molecular formula: C14H23N3O3S
Average molar mass: 313.42 g/mol
Monoisotopic mass: 313.1460126

Names & identifiers

Preferred name: Ureidovaline
IUPAC: (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
English name: (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid
Molecular formula: C14H23N3O3S
Molecular weight: 313.42

Names & synonyms

154212-61-0UreidovalineRitonavir impurity A [EP]10433TZP2UDTXSID30165570L-Valine, N-((methyl((2-(1-methylethyl)-4-thiazolyl)methyl)amino)carbonyl)-(2S)-3-Methyl-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)butanoic acidRITONAVIR IMPURITY A [EP IMPURITY]N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valineRitonavir impurity, ureidovaline-(USP)Ritonavir impurity, ureidovaline-[USP]RITONAVIR IMPURITY A (EP IMPURITY)

Show more names

MTVN-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valineMTV-III]-4-thiazoL-N-[(2-isopropyLRitonavir EP IMP ARitonavir EP Impurity 22Ritonavir EP Impurity A(BP Impurity A)

RITONAVIR IMPURITY, UREIDOVALINE-(USP IMPURITY)RITONAVIR IMPURITY, UREIDOVALINE-[USP IMPURITY]N-((Methyl((2-(1-methylethyl)-4-thiazolyl)methyl)amino)carbonyl)-L-valine(2S)-3-Methyl-2-[[methyl[[2-(1-methylethyl)thiazol-4-yl]methyl]carbamoyl]amino]butanoic AcidRitonavir impurity ARefChem:901438DTXCID3088061N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 111 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 376

Physicochemical properties

Boiling point: 532.6 · 532.6±40.0 °C(Predicted)
Density: 1.193 · 1.193
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.39 · 4.39±0.10(Predicted)
color: Light Yellow to Beige
InChI: InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKey: OSQWRZICKAOBFA-NSHDSACASA-N
SMILES: C(O)(=O)[C@H](C(C)C)NC(N(C)CC1=CSC(C(C)C)=N1)=O
CAS DataBase Reference: 154212 · 154212-61-0(CAS DataBase Reference)
FDA UNII: 10433 TZP2U · 10433TZP2U
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesN-[[N-Methyl-N-[(2-isopropyl]-4-thiazolyl)methyl)amino]carbonyl-L-valine Carboxylic Acid (Ritonavir EP Impurity A) is an intermediate in the synthesis of Ritonavir.