methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate

C15H19NO3 — CID 113257899

IUPACmethyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
SMILESCCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OC)cc1
InChIInChI=1S/C15H19NO3/c1-4-12-5-7-13(8-6-12)9-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17)/b10-9+/t11-/m1/s1
InChIKeyXFKIOOXHQZPQRW-PBQZMEPESA-N
MW261.32 g/mol
LogP1.94
Rot. Bonds5

About methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate

methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 113257899) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
PubChem CID113257899
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
SMILESCCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OC)cc1
InChIInChI=1S/C15H19NO3/c1-4-12-5-7-13(8-6-12)9-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17)/b10-9+/t11-/m1/s1
InChIKeyXFKIOOXHQZPQRW-PBQZMEPESA-N
XLogP1.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.94
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

methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
(E)-3-(4-ethylphenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79676613
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate (CID 113257899) is methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate is CCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is XFKIOOXHQZPQRW-PBQZMEPESA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-12-5-7-13(8-6-12)9-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17)/b10-9+/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate?
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 113257899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).