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

C12H13ClN2O4S — CID 53317745

IUPAC(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyCRRPJNSXAFJTCY-JTQLQIEISA-N
MW316.77 g/mol
LogP2.19
Rot. Bonds5

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

(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 53317745) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid
PubChem CID53317745
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyCRRPJNSXAFJTCY-JTQLQIEISA-N
XLogP2.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
2-(5-((4-Chlorophenyl)amino)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 4891684
(2R)-2-acetamido-3-[(4-chlorophenyl)carbamoylsulfanyl]propanoic acid
CID 15838965
[(3-Chloro-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44459309
(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
CID 53324468
(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162659228
2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethylsulfanylcarbonylamino)-phenylcarbamoylsulfanyl]-propionic acid
CID 11409146
(S)-N-(3-chlorophenyl)-3-formyl-2,2-dimethylthiazolidine-4-carboxamide
CID 699366
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 16256231
(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid
CID 53317394
(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid
CID 53317396
(2R)-2-acetamido-3-[(2-chlorophenyl)carbamoylsulfanyl]propanoic acid
CID 53321316

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid (CID 53317745) is (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is CRRPJNSXAFJTCY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-3-8(13)5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 316.77 g/mol, XLogP of 2.19, 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-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53317745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).