3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid

C16H22N2O4 — CID 119232553

IUPAC3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid
SMILESCC(=O)N(CCC(=O)N(C)CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-13(19)18(12-14-6-4-3-5-7-14)11-8-15(20)17(2)10-9-16(21)22/h3-7H,8-12H2,1-2H3,(H,21,22)
InChIKeyWULPXGLEUYUMGC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.36
Rot. Bonds8

About 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid

3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid (PubChem CID 119232553) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid
PubChem CID119232553
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid
SMILESCC(=O)N(CCC(=O)N(C)CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-13(19)18(12-14-6-4-3-5-7-14)11-8-15(20)17(2)10-9-16(21)22/h3-7H,8-12H2,1-2H3,(H,21,22)
InChIKeyWULPXGLEUYUMGC-UHFFFAOYSA-N
XLogP1.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-benzyl-N-methylpropanamide
CID 113118746
3-[acetyl(benzyl)amino]-N,N-diethylpropanamide
CID 113118249
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-benzyl-N-phenylpropanamide
CID 113117602
3-[acetyl(benzyl)amino]-N-(2-aminoethyl)-N-(2-phenylethyl)propanamide
CID 120884500
3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 45343218
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N-(3-aminopropyl)-3-[benzyl(methyl)amino]-N-methylpropanamide
CID 43253618
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-butyl-N-methylpropanamide
CID 113119927

Frequently Asked Questions

What is the IUPAC name of 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid (CID 119232553) is 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid is CC(=O)N(CCC(=O)N(C)CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid?
The InChIKey is WULPXGLEUYUMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-13(19)18(12-14-6-4-3-5-7-14)11-8-15(20)17(2)10-9-16(21)22/h3-7H,8-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid?
3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119232553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).