(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid

C13H14F2INO3 — CID 119364479

IUPAC(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(F)c(F)cc1I)C(=O)O
InChIInChI=1S/C13H14F2INO3/c1-6(2)3-11(13(19)20)17-12(18)7-4-8(14)9(15)5-10(7)16/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyVEUCJSDPLZNSAM-LLVKDONJSA-N
MW397.16 g/mol
LogP2.80
Rot. Bonds5

About (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119364479) has the molecular formula C13H14F2INO3 and a molecular weight of 397.16 g/mol. Its IUPAC name is (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid
PubChem CID119364479
Molecular FormulaC13H14F2INO3
Molecular Weight397.16 g/mol
Exact Mass397.00
IUPAC Name(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(F)c(F)cc1I)C(=O)O
InChIInChI=1S/C13H14F2INO3/c1-6(2)3-11(13(19)20)17-12(18)7-4-8(14)9(15)5-10(7)16/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyVEUCJSDPLZNSAM-LLVKDONJSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-4,5-difluoro-2-iodobenzamide
CID 119586236
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
(2R)-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975862
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid (CID 119364479) is (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1cc(F)c(F)cc1I)C(=O)O.
What is the InChIKey of (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is VEUCJSDPLZNSAM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F2INO3/c1-6(2)3-11(13(19)20)17-12(18)7-4-8(14)9(15)5-10(7)16/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 397.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).