(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid

C12H14INO3 — CID 28831811

IUPAC(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C12H14INO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyWAOITUXOWOIPNO-JTQLQIEISA-N
MW347.15 g/mol
LogP2.13
Rot. Bonds4

About (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 28831811) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
PubChem CID28831811
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C12H14INO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyWAOITUXOWOIPNO-JTQLQIEISA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid
CID 166378252
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 79684876
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
3-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315731
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid (CID 28831811) is (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cccc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is WAOITUXOWOIPNO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14INO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 347.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 28831811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).