methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate

C11H18N2O4 — CID 89132097

IUPACmethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate
SMILESC=CCN(C(=O)CC(=O)OC)[C@@H](CC)C(N)=O
InChIInChI=1S/C11H18N2O4/c1-4-6-13(8(5-2)11(12)16)9(14)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H2,12,16)/t8-/m0/s1
InChIKeyPOKWSLHHWVKOMH-QMMMGPOBSA-N
MW242.27 g/mol
LogP-0.17
Rot. Bonds7

About methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate

methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate (PubChem CID 89132097) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate
PubChem CID89132097
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate
SMILESC=CCN(C(=O)CC(=O)OC)[C@@H](CC)C(N)=O
InChIInChI=1S/C11H18N2O4/c1-4-6-13(8(5-2)11(12)16)9(14)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H2,12,16)/t8-/m0/s1
InChIKeyPOKWSLHHWVKOMH-QMMMGPOBSA-N
XLogP-0.17
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate 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

methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
CID 57935212
methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-(4,4,4-trifluorobut-2-enyl)amino]-3-oxopropanoate
CID 91255660
methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
CID 25172830
methyl N-(1-amino-1-oxobutan-2-yl)-N-prop-2-enylcarbamate
CID 74426900
Methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
CID 88927886
Methyl 3-[[2-oxo-2-(prop-2-enylamino)ethyl]-propan-2-ylamino]propanoate
CID 60311637
Methyl 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
CID 60676874
Methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
CID 62011278
Methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
CID 62026594
Ethyl 2-amino-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate
CID 103338915
Ethyl 2-amino-3-[bis(prop-2-enyl)amino]-3-oxopropanoate
CID 116457424
Ethyl 2-amino-3-oxo-3-[propan-2-yl(prop-2-enyl)amino]propanoate
CID 116458233

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate (CID 89132097) is methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate is C=CCN(C(=O)CC(=O)OC)[C@@H](CC)C(N)=O.
What is the InChIKey of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate?
The InChIKey is POKWSLHHWVKOMH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-6-13(8(5-2)11(12)16)9(14)7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H2,12,16)/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate?
methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate has a molecular weight of 242.27 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate is sourced from PubChem (CID 89132097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).