(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid

C16H17ClN2O3S — CID 29131539

IUPAC(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S/c1-9(2)14(16(21)22)19-13(20)7-12-8-23-15(18-12)10-3-5-11(17)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyOJWXEEUALSFYOJ-AWEZNQCLSA-N
MW352.84 g/mol
LogP3.23
Rot. Bonds6

About (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 29131539) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID29131539
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S/c1-9(2)14(16(21)22)19-13(20)7-12-8-23-15(18-12)10-3-5-11(17)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyOJWXEEUALSFYOJ-AWEZNQCLSA-N
XLogP3.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 45369620
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119220562
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
(2R)-3-methyl-2-[[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 39165191
(2R)-2-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 79009387
N-[1-(4-chlorophenyl)-2,2-dihydroxyethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 146248223
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (CID 29131539) is (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is OJWXEEUALSFYOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-9(2)14(16(21)22)19-13(20)7-12-8-23-15(18-12)10-3-5-11(17)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 352.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 29131539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).