(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H14ClNO5S — CID 63307159

IUPAC(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO5S/c1-20-12(17)6-10(13(18)19)15-11(16)7-21-9-4-2-8(14)3-5-9/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyWYSZWKBUXJCMTK-JTQLQIEISA-N
MW331.78 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307159) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307159
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO5S/c1-20-12(17)6-10(13(18)19)15-11(16)7-21-9-4-2-8(14)3-5-9/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyWYSZWKBUXJCMTK-JTQLQIEISA-N
XLogP1.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107820976
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26882671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63307159) is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CSc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is WYSZWKBUXJCMTK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-20-12(17)6-10(13(18)19)15-11(16)7-21-9-4-2-8(14)3-5-9/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 331.78 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).