(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide

C10H18N2O2 — CID 167281682

IUPAC(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide
SMILESC=C(NC(=O)[C@@H](NC)C(C)C)C(C)=O
InChIInChI=1S/C10H18N2O2/c1-6(2)9(11-5)10(14)12-7(3)8(4)13/h6,9,11H,3H2,1-2,4-5H3,(H,12,14)/t9-/m0/s1
InChIKeySGZQXXHCFFYBGE-VIFPVBQESA-N
MW198.27 g/mol
LogP0.45
Rot. Bonds5

About (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide

(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide (PubChem CID 167281682) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide
PubChem CID167281682
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide
SMILESC=C(NC(=O)[C@@H](NC)C(C)C)C(C)=O
InChIInChI=1S/C10H18N2O2/c1-6(2)9(11-5)10(14)12-7(3)8(4)13/h6,9,11H,3H2,1-2,4-5H3,(H,12,14)/t9-/m0/s1
InChIKeySGZQXXHCFFYBGE-VIFPVBQESA-N
XLogP0.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide?
The IUPAC name of (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide (CID 167281682) is (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide is C=C(NC(=O)[C@@H](NC)C(C)C)C(C)=O.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide?
The InChIKey is SGZQXXHCFFYBGE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N2O2/c1-6(2)9(11-5)10(14)12-7(3)8(4)13/h6,9,11H,3H2,1-2,4-5H3,(H,12,14)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide?
(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide has a molecular weight of 198.27 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide is sourced from PubChem (CID 167281682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).