2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

C32H45NO4 — CID 142923443

IUPAC2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(23(5)20-26)29(36)33(9)21-28(34)35)25-14-13-24(22(4)19-25)17-18-32(37,12-3)30(6,7)8/h13-20,37H,10-12,21H2,1-9H3,(H,34,35)/b18-17+
InChIKeyGIASWCUETFQLRQ-ISLYRVAYSA-N
MW507.72 g/mol
LogP6.77
Rot. Bonds10

About 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (PubChem CID 142923443) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
PubChem CID142923443
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(23(5)20-26)29(36)33(9)21-28(34)35)25-14-13-24(22(4)19-25)17-18-32(37,12-3)30(6,7)8/h13-20,37H,10-12,21H2,1-9H3,(H,34,35)/b18-17+
InChIKeyGIASWCUETFQLRQ-ISLYRVAYSA-N
XLogP6.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The IUPAC name of 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) is 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is CCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The InChIKey is GIASWCUETFQLRQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(23(5)20-26)29(36)33(9)21-28(34)35)25-14-13-24(22(4)19-25)17-18-32(37,12-3)30(6,7)8/h13-20,37H,10-12,21H2,1-9H3,(H,34,35)/b18-17+.
What are the key properties of 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid has a molecular weight of 507.72 g/mol, XLogP of 6.77, 10 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)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 142923443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).