methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate

C10H17NO3 — CID 11333102

IUPACmethyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-9(12)11-8(6-7(2)3)10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,12)/t8-/m0/s1
InChIKeyGEWPDSDRRWOJQF-QMMMGPOBSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate

methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate (PubChem CID 11333102) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate
PubChem CID11333102
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-9(12)11-8(6-7(2)3)10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,12)/t8-/m0/s1
InChIKeyGEWPDSDRRWOJQF-QMMMGPOBSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate 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 methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate (CID 11333102) is methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate is C=CC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate?
The InChIKey is GEWPDSDRRWOJQF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-9(12)11-8(6-7(2)3)10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate?
methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 11333102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).