4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid

C17H23NO3 — CID 77024849

IUPAC4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
SMILESCc1cccc(C=CC(=O)NCCC(C)CCC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13(6-9-17(20)21)10-11-18-16(19)8-7-15-5-3-4-14(2)12-15/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNVCTUNQSSVZIKD-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.02
Rot. Bonds8

About 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid

4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid (PubChem CID 77024849) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
PubChem CID77024849
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
SMILESCc1cccc(C=CC(=O)NCCC(C)CCC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13(6-9-17(20)21)10-11-18-16(19)8-7-15-5-3-4-14(2)12-15/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNVCTUNQSSVZIKD-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
CID 77024850
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(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
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid?
The IUPAC name of 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid (CID 77024849) is 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid is Cc1cccc(C=CC(=O)NCCC(C)CCC(=O)O)c1.
What is the InChIKey of 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid?
The InChIKey is NVCTUNQSSVZIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(6-9-17(20)21)10-11-18-16(19)8-7-15-5-3-4-14(2)12-15/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid?
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid is sourced from PubChem (CID 77024849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).