(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid

C13H14ClNO5S — CID 112733017

IUPAC(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClNO5S/c14-8-3-1-2-4-10(8)21-6-5-11(16)15-9(13(19)20)7-12(17)18/h1-4,9H,5-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeySXSJSOVZHKAELF-VIFPVBQESA-N
MW331.78 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid

(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid (PubChem CID 112733017) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
PubChem CID112733017
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClNO5S/c14-8-3-1-2-4-10(8)21-6-5-11(16)15-9(13(19)20)7-12(17)18/h1-4,9H,5-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeySXSJSOVZHKAELF-VIFPVBQESA-N
XLogP1.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
CID 65219946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid (CID 112733017) is (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid is O=C(O)C[C@H](NC(=O)CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid?
The InChIKey is SXSJSOVZHKAELF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClNO5S/c14-8-3-1-2-4-10(8)21-6-5-11(16)15-9(13(19)20)7-12(17)18/h1-4,9H,5-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid?
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid has a molecular weight of 331.78 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid is sourced from PubChem (CID 112733017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).