ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid

C34H51NO4 — CID 142901683

IUPACethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCC.CCC(CC)(c1ccc(/C=C/C(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4.C2H6/c1-11-32(12-2,25-14-13-24(21(3)19-25)17-18-31(9,37)30(6,7)8)26-15-16-27(22(4)20-26)28(34)33(10)23(5)29(35)36;1-2/h13-20,23,37H,11-12H2,1-10H3,(H,35,36);1-2H3/b18-17+;
InChIKeyCOCSZZSDHSXYBH-ZAGWXBKKSA-N
MW537.79 g/mol
LogP7.79
Rot. Bonds9

About ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid

ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 142901683) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Nameethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
PubChem CID142901683
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Nameethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCC.CCC(CC)(c1ccc(/C=C/C(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4.C2H6/c1-11-32(12-2,25-14-13-24(21(3)19-25)17-18-31(9,37)30(6,7)8)26-15-16-27(22(4)20-26)28(34)33(10)23(5)29(35)36;1-2/h13-20,23,37H,11-12H2,1-10H3,(H,35,36);1-2H3/b18-17+;
InChIKeyCOCSZZSDHSXYBH-ZAGWXBKKSA-N
XLogP7.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 11477650
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 142923443
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
CID 10323976
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
CID 142901652
[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
CID 143055090
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide
CID 58636992
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
CID 142901586
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 ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 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) is ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is CC.CCC(CC)(c1ccc(/C=C/C(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is COCSZZSDHSXYBH-ZAGWXBKKSA-N. The full InChI is InChI=1S/C32H45NO4.C2H6/c1-11-32(12-2,25-14-13-24(21(3)19-25)17-18-31(9,37)30(6,7)8)26-15-16-27(22(4)20-26)28(34)33(10)23(5)29(35)36;1-2/h13-20,23,37H,11-12H2,1-10H3,(H,35,36);1-2H3/b18-17+;.
What are the key properties of ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 537.79 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 142901683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).