(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid

C12H14N2O4S — CID 53317396

IUPAC(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-8(15)13-10(11(16)17)7-19-12(18)14-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyDIQPRAPMTRNNSC-JTQLQIEISA-N
MW282.32 g/mol
LogP1.54
Rot. Bonds5

About (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid (PubChem CID 53317396) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid
PubChem CID53317396
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-8(15)13-10(11(16)17)7-19-12(18)14-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyDIQPRAPMTRNNSC-JTQLQIEISA-N
XLogP1.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid (CID 53317396) is (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid?
The InChIKey is DIQPRAPMTRNNSC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8(15)13-10(11(16)17)7-19-12(18)14-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,14,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid is sourced from PubChem (CID 53317396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).