methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate

C8H13NO3 — CID 15705250

IUPACmethyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5-7(10)9(3)6(2)8(11)12-4/h5-6H,1H2,2-4H3/t6-/m0/s1
InChIKeyACWBKQFKUGMSAB-LURJTMIESA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds3

About methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate

methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate (PubChem CID 15705250) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate
PubChem CID15705250
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5-7(10)9(3)6(2)8(11)12-4/h5-6H,1H2,2-4H3/t6-/m0/s1
InChIKeyACWBKQFKUGMSAB-LURJTMIESA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate (CID 15705250) is methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate?
The InChIKey is ACWBKQFKUGMSAB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-7(10)9(3)6(2)8(11)12-4/h5-6H,1H2,2-4H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate?
methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate has a molecular weight of 171.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 15705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).