3-(2-phenylbutanoylamino)butanoic acid

C14H19NO3 — CID 43240651

IUPAC3-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-12(11-7-5-4-6-8-11)14(18)15-10(2)9-13(16)17/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMOYSOWFCQWTPDB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds6

About 3-(2-phenylbutanoylamino)butanoic acid

3-(2-phenylbutanoylamino)butanoic acid (PubChem CID 43240651) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-phenylbutanoylamino)butanoic acid
PubChem CID43240651
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-12(11-7-5-4-6-8-11)14(18)15-10(2)9-13(16)17/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMOYSOWFCQWTPDB-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
3-methyl-N'-(2-phenylbutanoyl)butanehydrazide
CID 43020201
N-(1-amino-4-methylpentan-3-yl)-2-phenylbutanamide
CID 106356833
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236
N-butan-2-yl-2,2-diphenylacetamide
CID 3094060
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
(2-phenylbutanoylamino)urea
CID 63946462
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
3-amino-N-(1-hydroxypropan-2-yl)-2-phenylpropanamide
CID 62877991
2-phenyl-N-[(1S,2R)-1-phenyl-1-trimethylsilyloxypropan-2-yl]butanamide
CID 91753974
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylbutanoylamino)butanoic acid?
The IUPAC name of 3-(2-phenylbutanoylamino)butanoic acid (CID 43240651) is 3-(2-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for 3-(2-phenylbutanoylamino)butanoic acid?
The canonical SMILES for 3-(2-phenylbutanoylamino)butanoic acid is CCC(C(=O)NC(C)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-phenylbutanoylamino)butanoic acid?
The InChIKey is MOYSOWFCQWTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-12(11-7-5-4-6-8-11)14(18)15-10(2)9-13(16)17/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2-phenylbutanoylamino)butanoic acid?
3-(2-phenylbutanoylamino)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 43240651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).