2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid

C18H25NO3 — CID 82326085

IUPAC2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C18H25NO3/c1-4-12-19(13-15(3)18(21)22)17(20)7-5-6-16-10-8-14(2)9-11-16/h4,8-11,15H,1,5-7,12-13H2,2-3H3,(H,21,22)
InChIKeyJHPCDALPJHDULI-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.05
Rot. Bonds9

About 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid

2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid (PubChem CID 82326085) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
PubChem CID82326085
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C18H25NO3/c1-4-12-19(13-15(3)18(21)22)17(20)7-5-6-16-10-8-14(2)9-11-16/h4,8-11,15H,1,5-7,12-13H2,2-3H3,(H,21,22)
InChIKeyJHPCDALPJHDULI-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
CID 82071251
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
N-(1-aminopropan-2-yl)-N-methyl-4-(4-methylphenyl)butanamide
CID 119584493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid (CID 82326085) is 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid is C=CCN(CC(C)C(=O)O)C(=O)CCCc1ccc(C)cc1.
What is the InChIKey of 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid?
The InChIKey is JHPCDALPJHDULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-12-19(13-15(3)18(21)22)17(20)7-5-6-16-10-8-14(2)9-11-16/h4,8-11,15H,1,5-7,12-13H2,2-3H3,(H,21,22).
What are the key properties of 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid?
2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).