(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide

C16H21NO2 — CID 11184518

IUPAC(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)N([C@@H](C)CC=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-8-16(19)17(13(2)11-12-18)14(3)15-9-6-5-7-10-15/h4-10,12-14H,11H2,1-3H3/b8-4+/t13-,14-/m0/s1
InChIKeyFKHOSGPQNDZECJ-CSNMRHKHSA-N
MW259.35 g/mol
LogP3.13
Rot. Bonds6

About (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide

(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide (PubChem CID 11184518) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide
PubChem CID11184518
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)N([C@@H](C)CC=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-8-16(19)17(13(2)11-12-18)14(3)15-9-6-5-7-10-15/h4-10,12-14H,11H2,1-3H3/b8-4+/t13-,14-/m0/s1
InChIKeyFKHOSGPQNDZECJ-CSNMRHKHSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2R)-3-hydroxy-2-methylpropyl]-N-[(1S)-1-phenylethyl]but-2-enamide
CID 11346023
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
N,N-bis[(1R)-1-phenylethyl]acetamide
CID 10706954
(3R)-3-phenylbutanal
CID 10877278
(2S)-2-amino-N,N-bis[(1S)-1-phenylethyl]propanamide
CID 101049938
3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
CID 15546984
2-chloro-N-(1-phenylethyl)-N-propan-2-ylacetamide
CID 117059844
(3R)-3-phenylpentanal
CID 12598589
(E,3R)-3-phenylhept-5-enal
CID 102328928
N-hydroxy-N-(1-phenylethyl)propanamide
CID 73083140
N-methyl-N-[1-(4-methylphenyl)ethyl]but-2-enamide
CID 112725740
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide (CID 11184518) is (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide is C/C=C/C(=O)N([C@@H](C)CC=O)[C@@H](C)c1ccccc1.
What is the InChIKey of (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide?
The InChIKey is FKHOSGPQNDZECJ-CSNMRHKHSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-8-16(19)17(13(2)11-12-18)14(3)15-9-6-5-7-10-15/h4-10,12-14H,11H2,1-3H3/b8-4+/t13-,14-/m0/s1.
What are the key properties of (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide?
(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide is sourced from PubChem (CID 11184518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).