2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid

C14H18INO3 — CID 120516070

IUPAC2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccccc1I)C(=O)O
InChIInChI=1S/C14H18INO3/c1-9(2)7-12(14(18)19)16-13(17)8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNHRCMGJQYMJDHW-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.45
Rot. Bonds6

About 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 120516070) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID120516070
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccccc1I)C(=O)O
InChIInChI=1S/C14H18INO3/c1-9(2)7-12(14(18)19)16-13(17)8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNHRCMGJQYMJDHW-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.45
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

(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-2-[[2-(2-iodophenyl)acetyl]amino]propanoic acid
CID 120526942
(2R)-4-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119364391
(2S)-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361873
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
4-methyl-2-[[2-[2-(pyridine-3-carbonylamino)phenyl]acetyl]amino]pentanoic acid
CID 23936302
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 23827284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid (CID 120516070) is 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cc1ccccc1I)C(=O)O.
What is the InChIKey of 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NHRCMGJQYMJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)7-12(14(18)19)16-13(17)8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 375.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).