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

C12H13IN2O4S — CID 53323970

IUPAC(2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H13IN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyIIKSHSVSHGXHKT-JTQLQIEISA-N
MW408.22 g/mol
LogP2.15
Rot. Bonds5

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

(2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 53323970) has the molecular formula C12H13IN2O4S and a molecular weight of 408.22 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid
PubChem CID53323970
Molecular FormulaC12H13IN2O4S
Molecular Weight408.22 g/mol
Exact Mass407.96
IUPAC Name(2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H13IN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyIIKSHSVSHGXHKT-JTQLQIEISA-N
XLogP2.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid (CID 53323970) is (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is IIKSHSVSHGXHKT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13IN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/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-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 408.22 g/mol, XLogP of 2.15, 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-[(4-iodophenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53323970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).