2-[(4-formamidobutanoylamino)methyl]benzoic acid

C13H16N2O4 — CID 87581086

IUPAC2-[(4-formamidobutanoylamino)methyl]benzoic acid
SMILESO=CNCCCC(=O)NCc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c16-9-14-7-3-6-12(17)15-8-10-4-1-2-5-11(10)13(18)19/h1-2,4-5,9H,3,6-8H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyQHEBIICJXFGKDL-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.53
Rot. Bonds8

About 2-[(4-formamidobutanoylamino)methyl]benzoic acid

2-[(4-formamidobutanoylamino)methyl]benzoic acid (PubChem CID 87581086) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(4-formamidobutanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-formamidobutanoylamino)methyl]benzoic acid
PubChem CID87581086
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(4-formamidobutanoylamino)methyl]benzoic acid
SMILESO=CNCCCC(=O)NCc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c16-9-14-7-3-6-12(17)15-8-10-4-1-2-5-11(10)13(18)19/h1-2,4-5,9H,3,6-8H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyQHEBIICJXFGKDL-UHFFFAOYSA-N
XLogP0.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263386
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103245961
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
6-formamido-N-phenylhexanamide
CID 156509815
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride
CID 70144025
N-[6-[4-[4-[(2-ethylphenyl)methylamino]butanoyl]piperazin-1-yl]-6-oxohexyl]formamide
CID 177221332
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-[(pent-4-ynylamino)methyl]benzoic acid
CID 106222657

Frequently Asked Questions

What is the IUPAC name of 2-[(4-formamidobutanoylamino)methyl]benzoic acid?
The IUPAC name of 2-[(4-formamidobutanoylamino)methyl]benzoic acid (CID 87581086) is 2-[(4-formamidobutanoylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-formamidobutanoylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(4-formamidobutanoylamino)methyl]benzoic acid is O=CNCCCC(=O)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-formamidobutanoylamino)methyl]benzoic acid?
The InChIKey is QHEBIICJXFGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-9-14-7-3-6-12(17)15-8-10-4-1-2-5-11(10)13(18)19/h1-2,4-5,9H,3,6-8H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(4-formamidobutanoylamino)methyl]benzoic acid?
2-[(4-formamidobutanoylamino)methyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formamidobutanoylamino)methyl]benzoic acid is sourced from PubChem (CID 87581086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).