prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

C14H25N3O4 — CID 54437495

IUPACprop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESC=CCOC(=O)C[C@@H](N)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-6-7-21-10(18)8-9(15)12(19)17-11(13(20)16-5)14(2,3)4/h6,9,11H,1,7-8,15H2,2-5H3,(H,16,20)(H,17,19)/t9-,11-/m1/s1
InChIKeyWLTJFFPAPAHDFR-MWLCHTKSSA-N
MW299.37 g/mol
LogP-0.29
Rot. Bonds7

About prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate

prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 54437495) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID54437495
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nameprop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESC=CCOC(=O)C[C@@H](N)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-6-7-21-10(18)8-9(15)12(19)17-11(13(20)16-5)14(2,3)4/h6,9,11H,1,7-8,15H2,2-5H3,(H,16,20)(H,17,19)/t9-,11-/m1/s1
InChIKeyWLTJFFPAPAHDFR-MWLCHTKSSA-N
XLogP-0.29
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate (CID 54437495) is prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is C=CCOC(=O)C[C@@H](N)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is WLTJFFPAPAHDFR-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-6-7-21-10(18)8-9(15)12(19)17-11(13(20)16-5)14(2,3)4/h6,9,11H,1,7-8,15H2,2-5H3,(H,16,20)(H,17,19)/t9-,11-/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate?
prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 299.37 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 54437495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).