2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid

C10H10INO3S — CID 16775410

IUPAC2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(NC(CS)C(=O)O)c1ccccc1I
InChIInChI=1S/C10H10INO3S/c11-7-4-2-1-3-6(7)9(13)12-8(5-16)10(14)15/h1-4,8,16H,5H2,(H,12,13)(H,14,15)
InChIKeyPAZBLRRWODRUJM-UHFFFAOYSA-N
MW351.17 g/mol
LogP1.40
Rot. Bonds4

About 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid

2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 16775410) has the molecular formula C10H10INO3S and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
PubChem CID16775410
Molecular FormulaC10H10INO3S
Molecular Weight351.17 g/mol
Exact Mass350.94
IUPAC Name2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(NC(CS)C(=O)O)c1ccccc1I
InChIInChI=1S/C10H10INO3S/c11-7-4-2-1-3-6(7)9(13)12-8(5-16)10(14)15/h1-4,8,16H,5H2,(H,12,13)(H,14,15)
InChIKeyPAZBLRRWODRUJM-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 175133193
2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
N-(1,3-dihydroxypropan-2-yl)-2-iodobenzamide
CID 65312404
N-benzhydryl-2-iodobenzamide
CID 2255693
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid (CID 16775410) is 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid is O=C(NC(CS)C(=O)O)c1ccccc1I.
What is the InChIKey of 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is PAZBLRRWODRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3S/c11-7-4-2-1-3-6(7)9(13)12-8(5-16)10(14)15/h1-4,8,16H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 351.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 16775410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).