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

C20H17ClN2O3S — CID 45492023

IUPAC(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c21-15-8-4-7-14(10-15)19-22-16(12-27-19)11-18(24)23-17(20(25)26)9-13-5-2-1-3-6-13/h1-8,10,12,17H,9,11H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyBQDPWAWVTVTPNQ-KRWDZBQOSA-N
MW400.89 g/mol
LogP3.82
Rot. Bonds7

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

(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 45492023) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID45492023
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c21-15-8-4-7-14(10-15)19-22-16(12-27-19)11-18(24)23-17(20(25)26)9-13-5-2-1-3-6-13/h1-8,10,12,17H,9,11H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyBQDPWAWVTVTPNQ-KRWDZBQOSA-N
XLogP3.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(4-phenylphenyl)acetamide
CID 16560777
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 134601715
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 9399582
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
N'-[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]pyridine-2-carbohydrazide
CID 17495634
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9488944
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
N-(4-chloro-2-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 7741839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 45492023) is (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is BQDPWAWVTVTPNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-15-8-4-7-14(10-15)19-22-16(12-27-19)11-18(24)23-17(20(25)26)9-13-5-2-1-3-6-13/h1-8,10,12,17H,9,11H2,(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 400.89 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45492023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).