2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

C32H47NO4 — CID 10481423

IUPAC2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(CCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H47NO4/c1-11-32(12-2,24-14-13-23(21(3)19-24)17-18-31(10,37)29(5,6)7)25-15-16-26(22(4)20-25)27(34)33-30(8,9)28(35)36/h13-16,19-20,37H,11-12,17-18H2,1-10H3,(H,33,34)(H,35,36)
InChIKeySRWUGFPAEKEAGP-UHFFFAOYSA-N
MW509.73 g/mol
LogP6.73
Rot. Bonds10

About 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 10481423) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID10481423
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(CCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C32H47NO4/c1-11-32(12-2,24-14-13-23(21(3)19-24)17-18-31(10,37)29(5,6)7)25-15-16-26(22(4)20-25)27(34)33-30(8,9)28(35)36/h13-16,19-20,37H,11-12,17-18H2,1-10H3,(H,33,34)(H,35,36)
InChIKeySRWUGFPAEKEAGP-UHFFFAOYSA-N
XLogP6.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (CID 10481423) is 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is CCC(CC)(c1ccc(CCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is SRWUGFPAEKEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO4/c1-11-32(12-2,24-14-13-23(21(3)19-24)17-18-31(10,37)29(5,6)7)25-15-16-26(22(4)20-25)27(34)33-30(8,9)28(35)36/h13-16,19-20,37H,11-12,17-18H2,1-10H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 509.73 g/mol, XLogP of 6.73, 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-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 10481423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).