2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid

C17H25NO3 — CID 82324747

IUPAC2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-10-18(11-14(4)17(20)21)16(19)15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyNJPNLWHSGWLHEI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.20
Rot. Bonds7

About 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid

2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid (PubChem CID 82324747) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
PubChem CID82324747
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-10-18(11-14(4)17(20)21)16(19)15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyNJPNLWHSGWLHEI-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
4-amino-N,N-bis(3-methylbutyl)benzamide;hydrochloride
CID 119672598
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82324892
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
4-methyl-N-(2-methylpropyl)benzohydrazide
CID 71176452
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82324405
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid (CID 82324747) is 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid is Cc1ccc(C(=O)N(CCC(C)C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid?
The InChIKey is NJPNLWHSGWLHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)9-10-18(11-14(4)17(20)21)16(19)15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid?
2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid is sourced from PubChem (CID 82324747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).