3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid

C14H20N2O3 — CID 62835144

IUPAC3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
SMILESCCNCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-2-15-9-8-13(17)16-12(10-14(18)19)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJKBVIUREFJVQG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.32
Rot. Bonds8

About 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid

3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid (PubChem CID 62835144) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
PubChem CID62835144
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
SMILESCCNCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-2-15-9-8-13(17)16-12(10-14(18)19)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJKBVIUREFJVQG-UHFFFAOYSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
3-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79281949
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid (CID 62835144) is 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid is CCNCCC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is NJKBVIUREFJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-15-9-8-13(17)16-12(10-14(18)19)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid?
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 62835144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).