(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate

C12H13ClN2O4S — CID 91520862

IUPAC(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O4S/c1-7(16)14-10(6-20)11(17)19-12(18)15-9-4-2-8(13)3-5-9/h2-5,10,20H,6H2,1H3,(H,14,16)(H,15,18)/t10-/m0/s1
InChIKeyYWHMQVJIJYSIQK-JTQLQIEISA-N
MW316.77 g/mol
LogP1.85
Rot. Bonds4

About (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate

(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 91520862) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID91520862
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O4S/c1-7(16)14-10(6-20)11(17)19-12(18)15-9-4-2-8(13)3-5-9/h2-5,10,20H,6H2,1H3,(H,14,16)(H,15,18)/t10-/m0/s1
InChIKeyYWHMQVJIJYSIQK-JTQLQIEISA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 91520862) is (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is YWHMQVJIJYSIQK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-7(16)14-10(6-20)11(17)19-12(18)15-9-4-2-8(13)3-5-9/h2-5,10,20H,6H2,1H3,(H,14,16)(H,15,18)/t10-/m0/s1.
What are the key properties of (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate?
(4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 316.77 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)carbamoyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 91520862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).