(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid

C13H15ClINO3 — CID 119361057

IUPAC(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C13H15ClINO3/c1-7(2)5-11(13(18)19)16-12(17)9-4-3-8(15)6-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWENRJKRASSAREZ-NSHDSACASA-N
MW395.62 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119361057) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
PubChem CID119361057
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Name(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C13H15ClINO3/c1-7(2)5-11(13(18)19)16-12(17)9-4-3-8(15)6-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWENRJKRASSAREZ-NSHDSACASA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2-chloro-4-iodobenzamide
CID 119586604
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2-[[2-chloro-4-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23851190
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119364479
(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid
CID 61136800
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid (CID 119361057) is (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(I)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is WENRJKRASSAREZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-7(2)5-11(13(18)19)16-12(17)9-4-3-8(15)6-10(9)14/h3-4,6-7,11H,5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 395.62 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).