4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid

C14H18INO3 — CID 119357254

IUPAC4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cccc(I)c1
InChIInChI=1S/C14H18INO3/c1-14(2,7-6-13(18)19)16-12(17)9-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAVNTZRSSYMIOSA-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.59
Rot. Bonds6

About 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid

4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119357254) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119357254
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cccc(I)c1
InChIInChI=1S/C14H18INO3/c1-14(2,7-6-13(18)19)16-12(17)9-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAVNTZRSSYMIOSA-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
2-(3-iodophenyl)-N-methylacetamide
CID 130614224
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
4-methyl-4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119204226
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119204231
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
3-(3-iodophenyl)-2-oxopropanoic acid
CID 127018945
4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 119357214
4-[[3-[(dimethylamino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357228

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid (CID 119357254) is 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cc1cccc(I)c1.
What is the InChIKey of 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is AVNTZRSSYMIOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-14(2,7-6-13(18)19)16-12(17)9-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 375.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).