2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid

C14H20N2O3 — CID 81317700

IUPAC2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
SMILESCC(N)CCC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(15)6-7-13(17)16-9-12-5-3-2-4-11(12)8-14(18)19/h2-5,10H,6-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyOBEVKZRTKGYXOZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.06
Rot. Bonds7

About 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid

2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid (PubChem CID 81317700) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
PubChem CID81317700
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
SMILESCC(N)CCC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(15)6-7-13(17)16-9-12-5-3-2-4-11(12)8-14(18)19/h2-5,10H,6-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyOBEVKZRTKGYXOZ-UHFFFAOYSA-N
XLogP1.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 120558722
4-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564545
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
4-amino-N-[[2-(propoxymethyl)phenyl]methyl]pentanamide
CID 120560690
4-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]pentanamide
CID 120565155
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
4-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]pentanamide
CID 120562424
4-amino-N-[[2-(4-chlorophenyl)phenyl]methyl]pentanamide
CID 120562027
4-amino-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 120564401
4-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]pentanamide;hydrochloride
CID 120562423
2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid
CID 81317970
N-(3-aminobutyl)-2-(2-hydroxyphenyl)acetamide
CID 80741503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid (CID 81317700) is 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid is CC(N)CCC(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid?
The InChIKey is OBEVKZRTKGYXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(15)6-7-13(17)16-9-12-5-3-2-4-11(12)8-14(18)19/h2-5,10H,6-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid?
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81317700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).