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

C16H17ClN2O3S2 — CID 124647560

IUPAC(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S2/c1-23-6-5-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-3-2-4-11(17)7-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyWWCPXYQNERBSHP-CYBMUJFWSA-N
MW384.91 g/mol
LogP3.33
Rot. Bonds8

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

(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124647560) has the molecular formula C16H17ClN2O3S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID124647560
Molecular FormulaC16H17ClN2O3S2
Molecular Weight384.91 g/mol
Exact Mass384.04
IUPAC Name(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C16H17ClN2O3S2/c1-23-6-5-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-3-2-4-11(17)7-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyWWCPXYQNERBSHP-CYBMUJFWSA-N
XLogP3.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 9399582
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(4-phenylphenyl)acetamide
CID 16560777
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9488944
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 124647560) is (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Cc1csc(-c2cccc(Cl)c2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WWCPXYQNERBSHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17ClN2O3S2/c1-23-6-5-13(16(21)22)19-14(20)8-12-9-24-15(18-12)10-3-2-4-11(17)7-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 384.91 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).