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

C16H21NO3 — CID 76931821

IUPAC4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
SMILESCc1cccc(C=CC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-12-5-4-6-13(11-12)7-8-14(18)17-16(2,3)10-9-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyAGHHEHQOHCKBBE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.77
Rot. Bonds6

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

4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid (PubChem CID 76931821) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
PubChem CID76931821
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
SMILESCc1cccc(C=CC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-12-5-4-6-13(11-12)7-8-14(18)17-16(2,3)10-9-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyAGHHEHQOHCKBBE-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.77
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

4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 60825762
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
CID 103713336
4-[[ethyl-(3-methylphenyl)carbamoyl]amino]-4-methylpentanoic acid
CID 62049262
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 119357214

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid (CID 76931821) is 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid is Cc1cccc(C=CC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid?
The InChIKey is AGHHEHQOHCKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-5-4-6-13(11-12)7-8-14(18)17-16(2,3)10-9-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid?
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 76931821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).