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

C8H13NO3 — CID 87844503

IUPACmethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5(2)7(10)9-6(3)8(11)12-4/h6H,1H2,2-4H3,(H,9,10)/t6-/m0/s1
InChIKeyYWWVBBSVBVEWTG-LURJTMIESA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds3

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

methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (PubChem CID 87844503) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
PubChem CID87844503
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5(2)7(10)9-6(3)8(11)12-4/h6H,1H2,2-4H3,(H,9,10)/t6-/m0/s1
InChIKeyYWWVBBSVBVEWTG-LURJTMIESA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
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N-acryloyl-l-alanine methyl ester
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methacryloyl-DL-alanine methyl ester
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N-Methacryloylalanine
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n-Acryloyl-l-valine methyl ester
CID 43616606
Methyl 2-(prop-2-enoylamino)propanoate
CID 60780322
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (CID 87844503) is methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is YWWVBBSVBVEWTG-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)7(10)9-6(3)8(11)12-4/h6H,1H2,2-4H3,(H,9,10)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 87844503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).