(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide

C9H15NO2 — CID 174267873

IUPAC(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide
SMILESC=C(C)[C@H](C)C(=O)NCC(C)=O
InChIInChI=1S/C9H15NO2/c1-6(2)8(4)9(12)10-5-7(3)11/h8H,1,5H2,2-4H3,(H,10,12)/t8-/m0/s1
InChIKeyUNZBKZCKWFVQTF-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide

(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide (PubChem CID 174267873) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide
PubChem CID174267873
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide
SMILESC=C(C)[C@H](C)C(=O)NCC(C)=O
InChIInChI=1S/C9H15NO2/c1-6(2)8(4)9(12)10-5-7(3)11/h8H,1,5H2,2-4H3,(H,10,12)/t8-/m0/s1
InChIKeyUNZBKZCKWFVQTF-QMMMGPOBSA-N
XLogP0.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-methylprop-2-enyl)butanamide
CID 114618817
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
2-amino-3-methyl-N-(2-oxopropyl)butanamide;carbanide;ethane;propan-1-amine;tungsten
CID 163384720
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
2-cyclopropyl-N-(2-methylprop-2-enyl)propanamide
CID 114619048
4-amino-5-oxo-5-(2-oxopropylamino)pentanoic acid
CID 123673519
2-[[(3S)-3-amino-5-methylhex-1-en-2-yl]amino]-N-(2-oxopropyl)acetamide
CID 89028843
2-[(2-aminoacetyl)amino]-4-methyl-N-(2-oxopropyl)pentanamide
CID 123621457
N-(2-hydroxyethyl)-2-methyl-3-oxobutanamide
CID 20648240
N-(2-oxopropyl)propanamide
CID 23550155
2-amino-N-(2-chloroprop-2-enyl)-3-methylbutanamide
CID 115734359
1-[2-(2-oxopropyl)hydrazinyl]propan-2-one
CID 122579166

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide?
The IUPAC name of (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide (CID 174267873) is (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide.
What is the SMILES notation for (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide?
The canonical SMILES for (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide is C=C(C)[C@H](C)C(=O)NCC(C)=O.
What is the InChIKey of (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide?
The InChIKey is UNZBKZCKWFVQTF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)8(4)9(12)10-5-7(3)11/h8H,1,5H2,2-4H3,(H,10,12)/t8-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide?
(2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide has a molecular weight of 169.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-N-(2-oxopropyl)but-3-enamide is sourced from PubChem (CID 174267873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).