(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid

C12H13NO4S — CID 22837359

IUPAC(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
SMILESCC(=O)SC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-8(14)18-7-10(12(16)17)13-11(15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyNIUCKRVIAWXLDU-JTQLQIEISA-N
MW267.31 g/mol
LogP1.15
Rot. Bonds5

About (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid

(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid (PubChem CID 22837359) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid.

Molecular Properties

Compound Name(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
PubChem CID22837359
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
SMILESCC(=O)SC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-8(14)18-7-10(12(16)17)13-11(15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyNIUCKRVIAWXLDU-JTQLQIEISA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.15
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

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(2S)-2-benzamido-3-methoxypropanoic acid
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(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
CID 15850967
2-benzamido-4-oxobutanoic acid
CID 19361902
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
CID 174297379
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid?
The IUPAC name of (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid (CID 22837359) is (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid.
What is the SMILES notation for (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid?
The canonical SMILES for (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid is CC(=O)SC[C@H](NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid?
The InChIKey is NIUCKRVIAWXLDU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(14)18-7-10(12(16)17)13-11(15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid?
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetylsulfanyl-2-benzamidopropanoic acid is sourced from PubChem (CID 22837359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).