2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid

C15H22N2O3 — CID 81080534

IUPAC2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
SMILESCCC(CN)CC(=O)NCCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-5-3-4-6-13(12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDZFVUNZLECEJJI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds8

About 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid

2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid (PubChem CID 81080534) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
PubChem CID81080534
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
SMILESCCC(CN)CC(=O)NCCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-5-3-4-6-13(12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDZFVUNZLECEJJI-UHFFFAOYSA-N
XLogP1.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81087496
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
3-(aminomethyl)-N-[(2-chlorophenyl)methyl]pentanamide
CID 81070620
3-(aminomethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 81079708
3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]pentanamide
CID 83110778
2-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64676697
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
2-[2-(butanoylamino)ethyl]benzamide
CID 66868335
4-[3-(aminomethyl)pentanoylamino]-2-hydroxybutanoic acid
CID 107836045
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
3-(aminomethyl)-N-(4-amino-4-oxobutyl)pentanamide
CID 81075818

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid (CID 81080534) is 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid is CCC(CN)CC(=O)NCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The InChIKey is DZFVUNZLECEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-5-3-4-6-13(12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 81080534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).