2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid

C17H25NO3 — CID 142901652

IUPAC2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
SMILESCCC(CC)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO3/c1-6-13(7-2)14-8-9-15(11(3)10-14)16(19)18(5)12(4)17(20)21/h8-10,12-13H,6-7H2,1-5H3,(H,20,21)
InChIKeyCTAOPESTCWACAJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.44
Rot. Bonds6

About 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid

2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid (PubChem CID 142901652) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
PubChem CID142901652
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
SMILESCCC(CC)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO3/c1-6-13(7-2)14-8-9-15(11(3)10-14)16(19)18(5)12(4)17(20)21/h8-10,12-13H,6-7H2,1-5H3,(H,20,21)
InChIKeyCTAOPESTCWACAJ-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
4-bromo-N-(1-bromopropan-2-yl)-N,2-dimethylbenzamide
CID 104556235
2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 67538796
ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 142901683
2-[methyl-(4-methylpyridine-3-carbonyl)amino]propanoic acid
CID 110836421
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-hydroxy-4-pentan-3-ylbenzoic acid
CID 126760292
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 11477650
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 142901563

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid (CID 142901652) is 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid is CCC(CC)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid?
The InChIKey is CTAOPESTCWACAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-13(7-2)14-8-9-15(11(3)10-14)16(19)18(5)12(4)17(20)21/h8-10,12-13H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid?
2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 142901652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).