2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid

C14H18INO3 — CID 119346304

IUPAC2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCCc1ccc(I)cc1
InChIInChI=1S/C14H18INO3/c1-16(10-14(18)19)13(17)5-3-2-4-11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3,(H,18,19)
InChIKeyDXXUJAKRTBCGTD-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.55
Rot. Bonds7

About 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid

2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid (PubChem CID 119346304) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid
PubChem CID119346304
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCCc1ccc(I)cc1
InChIInChI=1S/C14H18INO3/c1-16(10-14(18)19)13(17)5-3-2-4-11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3,(H,18,19)
InChIKeyDXXUJAKRTBCGTD-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodophenyl)butanoic acid
CID 4645427
2-[5-(4-iodophenyl)pentanoylamino]acetic acid
CID 119350131
2-[methyl-[4-(2-methyl-4-pyridinyl)butanoyl]amino]acetic acid
CID 20689264
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
CID 98017340
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
2-[6-fluorohexanoyl(methyl)amino]acetic acid
CID 101279688
2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid
CID 119346438
4-(4-iodophenyl)butanoate
CID 41097881
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid?
The IUPAC name of 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid (CID 119346304) is 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCCCc1ccc(I)cc1.
What is the InChIKey of 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid?
The InChIKey is DXXUJAKRTBCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-16(10-14(18)19)13(17)5-3-2-4-11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid?
2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid has a molecular weight of 375.21 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid is sourced from PubChem (CID 119346304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).