3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid

C16H23NO3 — CID 60830563

IUPAC3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(2)17(12-11-16(19)20)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyPYKQOWFGTXJUPN-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds8

About 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid

3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid (PubChem CID 60830563) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
PubChem CID60830563
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(2)17(12-11-16(19)20)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyPYKQOWFGTXJUPN-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
CID 80665156
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
CID 82329035
2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
CID 142214418
4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 60825387
4-[3-(4-aminophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 115341317
N-(3-hydroxybutyl)-N-methyl-4-phenylbutanamide
CID 111695751
N-(1-hydroxypropan-2-yl)-N-methyl-4-phenylbutanamide
CID 113337561
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid (CID 60830563) is 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CCCc1ccccc1.
What is the InChIKey of 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is PYKQOWFGTXJUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(2)17(12-11-16(19)20)15(18)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid?
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60830563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).