2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid

C24H31NO3 — CID 142901563

IUPAC2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCC1=C(C)CC=C(C(C)(C)c2ccc(C(=O)N(C)C(C)C(=O)O)c(C)c2)C=C1
InChIInChI=1S/C24H31NO3/c1-15-8-10-19(11-9-16(15)2)24(5,6)20-12-13-21(17(3)14-20)22(26)25(7)18(4)23(27)28/h8,10-14,18H,9H2,1-7H3,(H,27,28)
InChIKeyJXAFYXLFLNAMNC-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.04
Rot. Bonds5

About 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid

2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 142901563) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid
PubChem CID142901563
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCC1=C(C)CC=C(C(C)(C)c2ccc(C(=O)N(C)C(C)C(=O)O)c(C)c2)C=C1
InChIInChI=1S/C24H31NO3/c1-15-8-10-19(11-9-16(15)2)24(5,6)20-12-13-21(17(3)14-20)22(26)25(7)18(4)23(27)28/h8,10-14,18H,9H2,1-7H3,(H,27,28)
InChIKeyJXAFYXLFLNAMNC-UHFFFAOYSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
CID 142901652
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-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 11477650
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
2-(4-tert-butyl-N,2,6-trimethylanilino)propanoic acid
CID 117041855
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
2-[methyl-(4-methylpyridine-3-carbonyl)amino]propanoic acid
CID 110836421
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid (CID 142901563) is 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid is CC1=C(C)CC=C(C(C)(C)c2ccc(C(=O)N(C)C(C)C(=O)O)c(C)c2)C=C1.
What is the InChIKey of 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is JXAFYXLFLNAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15-8-10-19(11-9-16(15)2)24(5,6)20-12-13-21(17(3)14-20)22(26)25(7)18(4)23(27)28/h8,10-14,18H,9H2,1-7H3,(H,27,28).
What are the key properties of 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)propan-2-yl]-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 142901563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).