(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid

C13H15ClN2O4S — CID 53321317

IUPAC(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c1-8(17)16-11(12(18)19)7-21-13(20)15-6-9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWVOHSWAXFOWXKP-NSHDSACASA-N
MW330.79 g/mol
LogP1.87
Rot. Bonds6

About (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid (PubChem CID 53321317) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid
PubChem CID53321317
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c1-8(17)16-11(12(18)19)7-21-13(20)15-6-9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWVOHSWAXFOWXKP-NSHDSACASA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.87
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-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid (CID 53321317) is (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid?
The InChIKey is WVOHSWAXFOWXKP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-8(17)16-11(12(18)19)7-21-13(20)15-6-9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid has a molecular weight of 330.79 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53321317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).