4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid

C15H22N2O3 — CID 81087496

IUPAC4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
SMILESCCC(CN)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-3-5-13(6-4-12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyOGGCGXRJXJFTBX-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds8

About 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid

4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid (PubChem CID 81087496) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
PubChem CID81087496
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
SMILESCCC(CN)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-3-5-13(6-4-12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyOGGCGXRJXJFTBX-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

3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
2-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81080534
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-amino-3-methyl-N-(2-phenylethyl)butanamide
CID 81070116
3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]pentanamide
CID 83110778
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid (CID 81087496) is 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid is CCC(CN)CC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
The InChIKey is OGGCGXRJXJFTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-11(10-16)9-14(18)17-8-7-12-3-5-13(6-4-12)15(19)20/h3-6,11H,2,7-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid?
4-[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 4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 81087496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).