methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate

C15H19NO3 — CID 134015690

IUPACmethyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16-12(2)10-15(18)19-3/h4-9,12H,10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyLMLGSRNSCPTHAU-BQYQJAHWSA-N
MW261.32 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate

methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate (PubChem CID 134015690) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
PubChem CID134015690
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16-12(2)10-15(18)19-3/h4-9,12H,10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyLMLGSRNSCPTHAU-BQYQJAHWSA-N
XLogP2.08
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 ≤ 52.08
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

N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 61246342
(E)-3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]prop-2-enamide
CID 58516502
(E)-N-[1-[3-(dimethylamino)-4-methoxyphenyl]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 142190221
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate (CID 134015690) is methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate is COC(=O)CC(C)NC(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate?
The InChIKey is LMLGSRNSCPTHAU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16-12(2)10-15(18)19-3/h4-9,12H,10H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate?
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 134015690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).