prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate

C9H16N2O3 — CID 167139878

IUPACprop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@H](N)C(=O)N(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-14-8(12)6-7(10)9(13)11(2)3/h4,7H,1,5-6,10H2,2-3H3/t7-/m0/s1
InChIKeyFIXHVZWGIXJELY-ZETCQYMHSA-N
MW200.24 g/mol
LogP-0.48
Rot. Bonds5

About prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate

prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate (PubChem CID 167139878) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
PubChem CID167139878
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameprop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@H](N)C(=O)N(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-14-8(12)6-7(10)9(13)11(2)3/h4,7H,1,5-6,10H2,2-3H3/t7-/m0/s1
InChIKeyFIXHVZWGIXJELY-ZETCQYMHSA-N
XLogP-0.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
prop-2-enyl 3-hydroxybutanoate
CID 14360290
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
2-amino-N,N-dimethylbutanamide
CID 43649466
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 3-chloro-4-oxopentanoate
CID 87737701
azane;prop-2-enyl propanoate
CID 87729437
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
prop-2-enyl 3-cyanobutanoate
CID 173307961
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate (CID 167139878) is prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate is C=CCOC(=O)C[C@H](N)C(=O)N(C)C.
What is the InChIKey of prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate?
The InChIKey is FIXHVZWGIXJELY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-14-8(12)6-7(10)9(13)11(2)3/h4,7H,1,5-6,10H2,2-3H3/t7-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate?
prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate has a molecular weight of 200.24 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 167139878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).