2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid

C17H25NO3 — CID 82323566

IUPAC2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
SMILESCCCCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-5-6-16(19)18(11-14(3)17(20)21)12-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyULRRUASPHKJBQT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.23
Rot. Bonds8

About 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid

2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid (PubChem CID 82323566) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
PubChem CID82323566
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
SMILESCCCCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-5-6-16(19)18(11-14(3)17(20)21)12-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyULRRUASPHKJBQT-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
CID 82326085
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
CID 122120137
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
3-[ethyl-[3-(4-methylphenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62827385
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82324405
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate
CID 23679799

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid (CID 82323566) is 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid is CCCCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid?
The InChIKey is ULRRUASPHKJBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-6-16(19)18(11-14(3)17(20)21)12-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid?
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid is sourced from PubChem (CID 82323566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).