(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H15IN2O4S — CID 107774735

IUPAC(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H15IN2O4S/c1-8(17)15-11(13(19)20)6-21-7-12(18)16-10-4-2-3-9(14)5-10/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQASBUKBYQUCZKB-NSHDSACASA-N
MW422.24 g/mol
LogP1.55
Rot. Bonds7

About (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107774735) has the molecular formula C13H15IN2O4S and a molecular weight of 422.24 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107774735
Molecular FormulaC13H15IN2O4S
Molecular Weight422.24 g/mol
Exact Mass421.98
IUPAC Name(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H15IN2O4S/c1-8(17)15-11(13(19)20)6-21-7-12(18)16-10-4-2-3-9(14)5-10/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQASBUKBYQUCZKB-NSHDSACASA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 107774735) is (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(=O)Nc1cccc(I)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is QASBUKBYQUCZKB-NSHDSACASA-N. The full InChI is InChI=1S/C13H15IN2O4S/c1-8(17)15-11(13(19)20)6-21-7-12(18)16-10-4-2-3-9(14)5-10/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 422.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).