2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid

C32H43NO4 — CID 11477650

IUPAC2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H43NO4/c1-7-32(8-2,27-14-15-28(23(4)21-27)29(34)33(6)24(5)30(35)36)26-13-12-25(22(3)20-26)16-19-31(37)17-10-9-11-18-31/h12-16,19-21,24,37H,7-11,17-18H2,1-6H3,(H,35,36)/b19-16+
InChIKeyKKKCPQKJKJAKFW-KNTRCKAVSA-N
MW505.70 g/mol
LogP6.66
Rot. Bonds9

About 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid

2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 11477650) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
PubChem CID11477650
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H43NO4/c1-7-32(8-2,27-14-15-28(23(4)21-27)29(34)33(6)24(5)30(35)36)26-13-12-25(22(3)20-26)16-19-31(37)17-10-9-11-18-31/h12-16,19-21,24,37H,7-11,17-18H2,1-6H3,(H,35,36)/b19-16+
InChIKeyKKKCPQKJKJAKFW-KNTRCKAVSA-N
XLogP6.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 89288795
2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67065009
2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 67065025
2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67065281
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate
CID 143055104
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid;2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
CID 159218807
2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 158099883
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
CID 58598599
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid (CID 11477650) is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is KKKCPQKJKJAKFW-KNTRCKAVSA-N. The full InChI is InChI=1S/C32H43NO4/c1-7-32(8-2,27-14-15-28(23(4)21-27)29(34)33(6)24(5)30(35)36)26-13-12-25(22(3)20-26)16-19-31(37)17-10-9-11-18-31/h12-16,19-21,24,37H,7-11,17-18H2,1-6H3,(H,35,36)/b19-16+.
What are the key properties of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 505.70 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 11477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).