methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate

C19H21NO3 — CID 70526140

IUPACmethyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(c1c(C)ccc2ccccc12)[C@@H](C)C(=O)OC
InChIInChI=1S/C19H21NO3/c1-12(2)18(21)20(14(4)19(22)23-5)17-13(3)10-11-15-8-6-7-9-16(15)17/h6-11,14H,1H2,2-5H3/t14-/m0/s1
InChIKeyLAPQWTAZHADUCD-AWEZNQCLSA-N
MW311.38 g/mol
LogP3.62
Rot. Bonds4

About methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate

methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate (PubChem CID 70526140) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate
PubChem CID70526140
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(c1c(C)ccc2ccccc12)[C@@H](C)C(=O)OC
InChIInChI=1S/C19H21NO3/c1-12(2)18(21)20(14(4)19(22)23-5)17-13(3)10-11-15-8-6-7-9-16(15)17/h6-11,14H,1H2,2-5H3/t14-/m0/s1
InChIKeyLAPQWTAZHADUCD-AWEZNQCLSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.62
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-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate (CID 70526140) is methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate is C=C(C)C(=O)N(c1c(C)ccc2ccccc12)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate?
The InChIKey is LAPQWTAZHADUCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(2)18(21)20(14(4)19(22)23-5)17-13(3)10-11-15-8-6-7-9-16(15)17/h6-11,14H,1H2,2-5H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate?
methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate has a molecular weight of 311.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate is sourced from PubChem (CID 70526140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).