(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid

C12H12ClN3O6S — CID 53317394

IUPAC(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H12ClN3O6S/c1-6(17)14-10(11(18)19)5-23-12(20)15-9-3-2-7(16(21)22)4-8(9)13/h2-4,10H,5H2,1H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyIPUWMALTYJODFG-JTQLQIEISA-N
MW361.76 g/mol
LogP2.10
Rot. Bonds6

About (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 53317394) has the molecular formula C12H12ClN3O6S and a molecular weight of 361.76 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid
PubChem CID53317394
Molecular FormulaC12H12ClN3O6S
Molecular Weight361.76 g/mol
Exact Mass361.01
IUPAC Name(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H12ClN3O6S/c1-6(17)14-10(11(18)19)5-23-12(20)15-9-3-2-7(16(21)22)4-8(9)13/h2-4,10H,5H2,1H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyIPUWMALTYJODFG-JTQLQIEISA-N
XLogP2.10
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid (CID 53317394) is (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is IPUWMALTYJODFG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClN3O6S/c1-6(17)14-10(11(18)19)5-23-12(20)15-9-3-2-7(16(21)22)4-8(9)13/h2-4,10H,5H2,1H3,(H,14,17)(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 361.76 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-chloro-4-nitrophenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53317394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).