(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide

C13H17NO3 — CID 868013

IUPAC(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCC[C@@H](C(C)=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C13H17NO3/c1-4-10(9(2)15)13(16)14-11-7-5-6-8-12(11)17-3/h5-8,10H,4H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyDMERTHSGUIITCG-JTQLQIEISA-N
MW235.28 g/mol
LogP2.25
Rot. Bonds5

About (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide

(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 868013) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID868013
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCC[C@@H](C(C)=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C13H17NO3/c1-4-10(9(2)15)13(16)14-11-7-5-6-8-12(11)17-3/h5-8,10H,4H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyDMERTHSGUIITCG-JTQLQIEISA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,2R)-2-acetyl-5-chloro-N-(2-methoxyphenyl)hex-4-enamide
CID 827763
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
2-(butan-2-ylamino)-N-(2-methoxyphenyl)acetamide
CID 43179381
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
1-(2-methoxyphenyl)-3-(2-phenylbutyl)urea
CID 46647393
1-(3-amino-2-methylpropyl)-3-(2-methoxyphenyl)urea
CID 55102521
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide (CID 868013) is (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide is CC[C@@H](C(C)=O)C(=O)Nc1ccccc1OC.
What is the InChIKey of (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is DMERTHSGUIITCG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-10(9(2)15)13(16)14-11-7-5-6-8-12(11)17-3/h5-8,10H,4H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide?
(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 235.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 868013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).