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

C10H17NO3 — CID 55265406

IUPACmethyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-7(12)11-8(9(13)14-5)10(2,3)4/h6,8H,1H2,2-5H3,(H,11,12)/t8-/m1/s1
InChIKeyGQPHHPXMAWNCMJ-MRVPVSSYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds3

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

methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate (PubChem CID 55265406) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate
PubChem CID55265406
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-7(12)11-8(9(13)14-5)10(2,3)4/h6,8H,1H2,2-5H3,(H,11,12)/t8-/m1/s1
InChIKeyGQPHHPXMAWNCMJ-MRVPVSSYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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)-3,3-dimethyl-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

Related Compounds

N-(4,4-dimethyl-2-oxooxolan-3-yl)prop-2-enamide
CID 58186143
methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate
CID 11333102
N-acetyl t-leucine methyl ester
CID 11240891
N-acryloyl-l-alanine methyl ester
CID 11564512
n-Acryloyl-l-valine methyl ester
CID 43616606
Methyl 2-(prop-2-enoylamino)propanoate
CID 60780322
N-acryloyll-valine t-butyl ester
CID 101158530
Methyl 2-acryloylaminobutanoate
CID 129752921
methyl (2S)-2-[[(E)-4-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]amino]-4-oxo-but-2-enoyl]amino]-3-methyl-butanoate
CID 6473868
t-Butyl(2-acrylamidoethyl) carbamate
CID 146026349
N-vinylacetyl-l-valine methyl ester
CID 164185844
Methyl 2-acetamido-3,3-dimethylbutanoate
CID 15042681

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate (CID 55265406) is methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate is C=CC(=O)N[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate?
The InChIKey is GQPHHPXMAWNCMJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-7(12)11-8(9(13)14-5)10(2,3)4/h6,8H,1H2,2-5H3,(H,11,12)/t8-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate?
methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 55265406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).