4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid

C14H21N3O3 — CID 76784986

IUPAC4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2-7-13(18)19)17-14(20)16-9-8-11-3-5-12(15)6-4-11/h3-6,10H,2,7-9,15H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBYPDWOYHNHPVAS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.36
Rot. Bonds7

About 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid

4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 76784986) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
PubChem CID76784986
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2-7-13(18)19)17-14(20)16-9-8-11-3-5-12(15)6-4-11/h3-6,10H,2,7-9,15H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBYPDWOYHNHPVAS-UHFFFAOYSA-N
XLogP1.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
N-[2-(4-aminophenyl)ethyl]-2-methylpentanamide
CID 61218501
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid
CID 157452569
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901
N-[2-(4-aminophenyl)ethyl]-N'-propan-2-ylpentanediamide;hydrochloride
CID 119548257
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
5-[[2-(4-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 82687958
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000813

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid (CID 76784986) is 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)NCCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is BYPDWOYHNHPVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2-7-13(18)19)17-14(20)16-9-8-11-3-5-12(15)6-4-11/h3-6,10H,2,7-9,15H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid?
4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 76784986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).