4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid

C14H20N2O3 — CID 115341281

IUPAC4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-16(10-2-3-14(18)19)13(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8H,2-3,6,9-10,15H2,1H3,(H,18,19)
InChIKeySIXBMSYQDDSRJT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.52
Rot. Bonds7

About 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid

4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid (PubChem CID 115341281) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
PubChem CID115341281
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-16(10-2-3-14(18)19)13(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8H,2-3,6,9-10,15H2,1H3,(H,18,19)
InChIKeySIXBMSYQDDSRJT-UHFFFAOYSA-N
XLogP1.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
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

3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 55258212
4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 115341317
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
3-(4-aminophenyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylpropanamide
CID 61037277
N-(5-chloropentyl)-N-methyl-3-phenylpropanamide
CID 107205755
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide
CID 61114933
3-(4-aminophenyl)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 54905173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid (CID 115341281) is 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid?
The InChIKey is SIXBMSYQDDSRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(10-2-3-14(18)19)13(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8H,2-3,6,9-10,15H2,1H3,(H,18,19).
What are the key properties of 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid?
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 115341281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).