ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane

C22H56N2O2 — CID 160748270

IUPACethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
SMILESCC.CC.CC.CC.CC.CC.CC1CCC1.CN[C@H](C=O)CC(N)=O
InChIInChI=1S/C5H10N2O2.C5H10.6C2H6/c1-7-4(3-8)2-5(6)9;1-5-3-2-4-5;6*1-2/h3-4,7H,2H2,1H3,(H2,6,9);5H,2-4H2,1H3;6*1-2H3/t4-;;;;;;;/m0......./s1
InChIKeyRWLZUVNFHSABOH-SHLRAKAPSA-N
MW380.70 g/mol
LogP6.61
Rot. Bonds4

About ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane

ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane (PubChem CID 160748270) has the molecular formula C22H56N2O2 and a molecular weight of 380.70 g/mol. Its IUPAC name is ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane.

Molecular Properties

Compound Nameethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
PubChem CID160748270
Molecular FormulaC22H56N2O2
Molecular Weight380.70 g/mol
Exact Mass380.43
IUPAC Nameethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane
SMILESCC.CC.CC.CC.CC.CC.CC1CCC1.CN[C@H](C=O)CC(N)=O
InChIInChI=1S/C5H10N2O2.C5H10.6C2H6/c1-7-4(3-8)2-5(6)9;1-5-3-2-4-5;6*1-2/h3-4,7H,2H2,1H3,(H2,6,9);5H,2-4H2,1H3;6*1-2H3/t4-;;;;;;;/m0......./s1
InChIKeyRWLZUVNFHSABOH-SHLRAKAPSA-N
XLogP6.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
CID 118940542
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
N,N-dimethyl-3-(methylamino)-4-oxobutanamide
CID 155015110
N-(4-amino-4-oxobutan-2-yl)-3-methylpiperidine-1-carboxamide
CID 116657977
(3S)-3-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]-4-oxobutanamide
CID 130265205
3-(cyclobutylmethylamino)butanamide
CID 115676578
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
N-(1-oxopentan-2-yl)cyclopropanecarboxamide
CID 175249523
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
CID 88560035
2-amino-N-(2-methylcyclopentyl)butanediamide
CID 63281841
(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
CID 107828718
3-amino-4-cyclobutyl-4-(methylamino)butanoic acid
CID 116957961

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane?
The IUPAC name of ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane (CID 160748270) is ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane.
What is the SMILES notation for ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane?
The canonical SMILES for ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane is CC.CC.CC.CC.CC.CC.CC1CCC1.CN[C@H](C=O)CC(N)=O.
What is the InChIKey of ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane?
The InChIKey is RWLZUVNFHSABOH-SHLRAKAPSA-N. The full InChI is InChI=1S/C5H10N2O2.C5H10.6C2H6/c1-7-4(3-8)2-5(6)9;1-5-3-2-4-5;6*1-2/h3-4,7H,2H2,1H3,(H2,6,9);5H,2-4H2,1H3;6*1-2H3/t4-;;;;;;;/m0......./s1.
What are the key properties of ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane?
ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane has a molecular weight of 380.70 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-(methylamino)-4-oxobutanamide;methylcyclobutane is sourced from PubChem (CID 160748270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).