3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid

C13H17NO3 — CID 55049062

IUPAC3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
SMILESCC(CCc1ccccc1)NC(=O)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-10(14-12(15)9-13(16)17)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAQNQMKLFAFBFOG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds6

About 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid

3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid (PubChem CID 55049062) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
PubChem CID55049062
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
SMILESCC(CCc1ccccc1)NC(=O)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-10(14-12(15)9-13(16)17)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAQNQMKLFAFBFOG-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
2-(benzhydrylamino)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7516085
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid (CID 55049062) is 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid is CC(CCc1ccccc1)NC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid?
The InChIKey is AQNQMKLFAFBFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(14-12(15)9-13(16)17)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid?
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid is sourced from PubChem (CID 55049062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).