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

C32H45NO4 — CID 10323976

IUPAC2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(22(5)20-26)28(34)33-23(6)29(35)36)25-14-13-24(21(4)19-25)17-18-32(37,12-3)30(7,8)9/h13-20,23,37H,10-12H2,1-9H3,(H,33,34)(H,35,36)/b18-17+
InChIKeyQENHKQPGJWRHHE-ISLYRVAYSA-N
MW507.72 g/mol
LogP6.81
Rot. Bonds10

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

2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid (PubChem CID 10323976) 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]amino]propanoic 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]amino]propanoic acid
PubChem CID10323976
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]amino]propanoic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(22(5)20-26)28(34)33-23(6)29(35)36)25-14-13-24(21(4)19-25)17-18-32(37,12-3)30(7,8)9/h13-20,23,37H,10-12H2,1-9H3,(H,33,34)(H,35,36)/b18-17+
InChIKeyQENHKQPGJWRHHE-ISLYRVAYSA-N
XLogP6.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.81
H-Bond Donors ≤ 53
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
[(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
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 10481423
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 11477650
3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid
CID 76545211
(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 70994914
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949

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]amino]propanoic 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]amino]propanoic acid (CID 10323976) is 2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic 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]amino]propanoic 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]amino]propanoic acid is CCC(CC)(c1ccc(/C=C/C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)C(=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]amino]propanoic acid?
The InChIKey is QENHKQPGJWRHHE-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-10-31(11-2,26-15-16-27(22(5)20-26)28(34)33-23(6)29(35)36)25-14-13-24(21(4)19-25)17-18-32(37,12-3)30(7,8)9/h13-20,23,37H,10-12H2,1-9H3,(H,33,34)(H,35,36)/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]amino]propanoic acid?
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid has a molecular weight of 507.72 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 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]amino]propanoic acid is sourced from PubChem (CID 10323976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).