chempirical

N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valine

C14H23N3O3SCAS 154212-61-0313.42 g/mol

Open in Covalent MOL file
NNOHNOOHS
Carboxylic acid

Properties

Molecular formula
C14H23N3O3S
Molar mass
313.42 g/mol
Exact mass
313.1460 Da
logP
2.72Crippen estimate
Polar surface area
86.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
154212-61-0
SMILES
CC(C)c1nc(CN(C)C(O)=N[C@H](C(=O)O)C(C)C)cs1
InChIKey
OSQWRZICKAOBFA-NSHDSACASA-N
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

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Names and synonyms

2 names
  • L-Valine, N-[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-
  • (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid

Work with N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ritonavir155213-67-546 % similar Cobicistat1004316-88-438 % similar N-(2-Chloroacetyl)-L-valine2279-16-538 % similar N-(2-Chloroacetyl)valine4090-17-938 % similar Benzyloxycarbonyl-L-valine1149-26-437 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-437 % similar N-Methyl-2-(1-methylethyl)-4-thiazolemethanamine154212-60-936 % similar N-Acetyl-D-valine17916-88-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-{4-[3-Amino-4-(ethylsulfonyl)phenyl]-1-piperazinyl}-1-ethanol1220039-23-5

Elsewhere

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