(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid

C11H12INO4 — CID 107821988

IUPAC(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(I)c1
InChIInChI=1S/C11H12INO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySEJBLUROFQBOCK-VIFPVBQESA-N
MW349.12 g/mol
LogP0.86
Rot. Bonds5

About (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid (PubChem CID 107821988) has the molecular formula C11H12INO4 and a molecular weight of 349.12 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
PubChem CID107821988
Molecular FormulaC11H12INO4
Molecular Weight349.12 g/mol
Exact Mass348.98
IUPAC Name(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(I)c1
InChIInChI=1S/C11H12INO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySEJBLUROFQBOCK-VIFPVBQESA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid
CID 69472359
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
2-(2H-benzotriazole-5-carbonylamino)-4-hydroxybutanoic acid
CID 61243320
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
(2S)-4-hydroxy-2-(quinoline-6-carbonylamino)butanoic acid
CID 107821934
3-iodo-N-pentan-2-ylbenzamide
CID 2886291

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid (CID 107821988) is (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cccc(I)c1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid?
The InChIKey is SEJBLUROFQBOCK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12INO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid has a molecular weight of 349.12 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107821988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).