(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid

C20H17ClN2O4S — CID 71269358

IUPAC(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C20H17ClN2O4S/c1-27-13-6-4-5-12(9-13)16(10-18(24)25)22-19(26)17-11-28-20(23-17)14-7-2-3-8-15(14)21/h2-9,11,16H,10H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyVNOCYGHDAQWEFV-INIZCTEOSA-N
MW416.89 g/mol
LogP4.42
Rot. Bonds7

About (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid

(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 71269358) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
PubChem CID71269358
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C20H17ClN2O4S/c1-27-13-6-4-5-12(9-13)16(10-18(24)25)22-19(26)17-11-28-20(23-17)14-7-2-3-8-15(14)21/h2-9,11,16H,10H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyVNOCYGHDAQWEFV-INIZCTEOSA-N
XLogP4.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71240142
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 158043648
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 34679200
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid (CID 71269358) is (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid is COc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccccc3Cl)n2)c1.
What is the InChIKey of (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is VNOCYGHDAQWEFV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-27-13-6-4-5-12(9-13)16(10-18(24)25)22-19(26)17-11-28-20(23-17)14-7-2-3-8-15(14)21/h2-9,11,16H,10H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid?
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 416.89 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 71269358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).