ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate

C9H15NO3 — CID 87843277

IUPACethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)7(4)10-8(11)6(2)3/h7H,2,5H2,1,3-4H3,(H,10,11)/t7-/m0/s1
InChIKeyMULFOTZDRHUZLB-ZETCQYMHSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds4

About ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate

ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (PubChem CID 87843277) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
PubChem CID87843277
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)7(4)10-8(11)6(2)3/h7H,2,5H2,1,3-4H3,(H,10,11)/t7-/m0/s1
InChIKeyMULFOTZDRHUZLB-ZETCQYMHSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate 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-Tiglylglycine methyl ester
CID 5367753
Methyl 2-methacrylamidoacetate
CID 15150355
n,o-Bismethacryloyl ethanolamine
CID 15312507
N-acryloyl-l-alanine methyl ester
CID 11564512
methacryloyl-DL-alanine methyl ester
CID 21806553
N-Methacryloylalanine
CID 22826844
Methyl 2-(prop-2-enoylamino)propanoate
CID 60780322
N-methacryloyl-(l)-cysteine methylester
CID 87452348
2-Methacrylamidopropyl methacrylate
CID 90776151
Methyl 2-acryloylaminobutanoate
CID 129752921
N-(2-butanoyloxyethyl) methacrylamide
CID 135363148
[2-(2-Methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 121325463

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (CID 87843277) is ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is MULFOTZDRHUZLB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-13-9(12)7(4)10-8(11)6(2)3/h7H,2,5H2,1,3-4H3,(H,10,11)/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 87843277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).