(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid

C24H27N3O3S — CID 121454729

IUPAC(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-15(2)20(17-7-9-19(10-8-17)23-26-11-12-31-23)14-27-22(28)18-5-3-16(4-6-18)13-21(25)24(29)30/h3-12,15,20-21H,13-14,25H2,1-2H3,(H,27,28)(H,29,30)/t20-,21+/m1/s1
InChIKeyPGTKAOIOQHZUNH-RTWAWAEBSA-N
MW437.57 g/mol
LogP3.93
Rot. Bonds9

About (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454729) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454729
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-15(2)20(17-7-9-19(10-8-17)23-26-11-12-31-23)14-27-22(28)18-5-3-16(4-6-18)13-21(25)24(29)30/h3-12,15,20-21H,13-14,25H2,1-2H3,(H,27,28)(H,29,30)/t20-,21+/m1/s1
InChIKeyPGTKAOIOQHZUNH-RTWAWAEBSA-N
XLogP3.93
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PF-00356231
CID 448942
(S)-2-({5-[(Benzyl-thiazol-5-ylmethyl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10674400
(2S)-2-[[4-[[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10674399
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-thiazol-2-ylphenyl)ethane-1,2-dione
CID 24996345
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(1,3-thiazol-5-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375313
(2S,4S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-2-(4-thiazol-2-yl-benzyl)-pentanoic acid
CID 10437345
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1,3-thiazol-2-yl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797067
(2S)-2-[[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73347519
(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid
CID 84973136
4-(2-Carboxy-ethylcarbamoyl)-2-(4-thiazol-2-yl-benzyl)-5-(4-thiazol-2-yl-phenyl)-pentanoic acid
CID 44292370
(2S,4S,5R)-4-(benzylcarbamoyl)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 44432030
4-fluoro-N-(2-oxo-2-(phenyl(thiazol-2-yl)methylamino)ethyl)benzamide
CID 44579234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (CID 121454729) is (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is CC(C)[C@@H](CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2nccs2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PGTKAOIOQHZUNH-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15(2)20(17-7-9-19(10-8-17)23-26-11-12-31-23)14-27-22(28)18-5-3-16(4-6-18)13-21(25)24(29)30/h3-12,15,20-21H,13-14,25H2,1-2H3,(H,27,28)(H,29,30)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 437.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(1,3-thiazol-2-yl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).