(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid

C11H10ClNO4S — CID 174297379

IUPAC(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
SMILESO=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)SCl
InChIInChI=1S/C11H10ClNO4S/c12-18-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyAWTNYHWSZKOOSJ-QMMMGPOBSA-N
MW287.72 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid

(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid (PubChem CID 174297379) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
PubChem CID174297379
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
SMILESO=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)SCl
InChIInChI=1S/C11H10ClNO4S/c12-18-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyAWTNYHWSZKOOSJ-QMMMGPOBSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
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2-benzamido-4-oxobutanoic acid
CID 19361902
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
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(2S)-2-benzamido-4-phenylbutanoic acid
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(2S)-2-benzamido-3-methoxypropanoic acid
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2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664
(2R)-2-benzamido-3-(N-phenylanilino)propanoic acid
CID 66987066
2-benzamido-4-methyl-5-oxohexanoic acid
CID 139610506
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
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CID 3511443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid (CID 174297379) is (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid is O=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)SCl.
What is the InChIKey of (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid?
The InChIKey is AWTNYHWSZKOOSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c12-18-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid?
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid has a molecular weight of 287.72 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 174297379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).