propyl 2-amino-3-oxobutanoate

C7H13NO3 — CID 174900765

IUPACpropyl 2-amino-3-oxobutanoate
SMILESCCCOC(=O)C(N)C(C)=O
InChIInChI=1S/C7H13NO3/c1-3-4-11-7(10)6(8)5(2)9/h6H,3-4,8H2,1-2H3
InChIKeyFMNQUVPORRINQO-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.14
Rot. Bonds4

About propyl 2-amino-3-oxobutanoate

propyl 2-amino-3-oxobutanoate (PubChem CID 174900765) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is propyl 2-amino-3-oxobutanoate.

Molecular Properties

Compound Namepropyl 2-amino-3-oxobutanoate
PubChem CID174900765
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namepropyl 2-amino-3-oxobutanoate
SMILESCCCOC(=O)C(N)C(C)=O
InChIInChI=1S/C7H13NO3/c1-3-4-11-7(10)6(8)5(2)9/h6H,3-4,8H2,1-2H3
InChIKeyFMNQUVPORRINQO-UHFFFAOYSA-N
XLogP-0.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propyl 2-amino-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
propyl 2,3-diethyl-4-oxopentanoate
CID 142730005
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl 2-acetyl-4-methyl-3-oxopent-4-enoate
CID 54282161
propyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 131729419
methyl (2S)-2-amino-3-oxobutanoate
CID 20728075
propyl acetate;hydrate
CID 122690555
propyl (2S)-2-chloropropanoate
CID 40565872
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
propyl (2R)-2-methylbutanoate
CID 86306230
propyl 2-amino-2-cyanoacetate
CID 139798964

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-3-oxobutanoate?
The IUPAC name of propyl 2-amino-3-oxobutanoate (CID 174900765) is propyl 2-amino-3-oxobutanoate.
What is the SMILES notation for propyl 2-amino-3-oxobutanoate?
The canonical SMILES for propyl 2-amino-3-oxobutanoate is CCCOC(=O)C(N)C(C)=O.
What is the InChIKey of propyl 2-amino-3-oxobutanoate?
The InChIKey is FMNQUVPORRINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-4-11-7(10)6(8)5(2)9/h6H,3-4,8H2,1-2H3.
What are the key properties of propyl 2-amino-3-oxobutanoate?
propyl 2-amino-3-oxobutanoate has a molecular weight of 159.18 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-3-oxobutanoate is sourced from PubChem (CID 174900765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).