methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate

C9H15NO3 — CID 43616606

IUPACmethyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10-8(6(2)3)9(12)13-4/h5-6,8H,1H2,2-4H3,(H,10,11)/t8-/m0/s1
InChIKeyOTRJCDLNYGKFLP-QMMMGPOBSA-N
MW185.22 g/mol
LogP0.49
Rot. Bonds4

About methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate

methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate (PubChem CID 43616606) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
PubChem CID43616606
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10-8(6(2)3)9(12)13-4/h5-6,8H,1H2,2-4H3,(H,10,11)/t8-/m0/s1
InChIKeyOTRJCDLNYGKFLP-QMMMGPOBSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate 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)-3-methyl-2-(prop-2-enoylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate (CID 43616606) is methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate is C=CC(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
The InChIKey is OTRJCDLNYGKFLP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-7(11)10-8(6(2)3)9(12)13-4/h5-6,8H,1H2,2-4H3,(H,10,11)/t8-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate has a molecular weight of 185.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 43616606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).