2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride

C7H12ClNO4 — CID 71340217

IUPAC2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
SMILESC=CCOC(=O)CC(N)C(=O)O.Cl
InChIInChI=1S/C7H11NO4.ClH/c1-2-3-12-6(9)4-5(8)7(10)11;/h2,5H,1,3-4,8H2,(H,10,11);1H
InChIKeyZECRSTORJPHIEF-UHFFFAOYSA-N
MW209.63 g/mol
LogP-0.06
Rot. Bonds5

About 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride

2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride (PubChem CID 71340217) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
PubChem CID71340217
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
SMILESC=CCOC(=O)CC(N)C(=O)O.Cl
InChIInChI=1S/C7H11NO4.ClH/c1-2-3-12-6(9)4-5(8)7(10)11;/h2,5H,1,3-4,8H2,(H,10,11);1H
InChIKeyZECRSTORJPHIEF-UHFFFAOYSA-N
XLogP-0.06
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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
(2S)-2-amino-6-oxo-6-prop-2-enoxyhexanoic acid
CID 71377128
prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
CID 167139878
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
prop-2-enyl 3-hydroxybutanoate
CID 14360290
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
prop-2-enyl 3-chloro-4-oxopentanoate
CID 87737701
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride (CID 71340217) is 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride is C=CCOC(=O)CC(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride?
The InChIKey is ZECRSTORJPHIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4.ClH/c1-2-3-12-6(9)4-5(8)7(10)11;/h2,5H,1,3-4,8H2,(H,10,11);1H.
What are the key properties of 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride?
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride has a molecular weight of 209.63 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride is sourced from PubChem (CID 71340217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).