2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

C31H45NO4 — CID 11156188

IUPAC2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(C(=O)NC(C)(C)C(=O)O)c(C)c2)cc1C
InChIInChI=1S/C31H45NO4/c1-9-30(36,10-2)18-17-23-13-14-24(19-21(23)5)31(11-3,12-4)25-15-16-26(22(6)20-25)27(33)32-29(7,8)28(34)35/h13-16,19-20,36H,9-12,17-18H2,1-8H3,(H,32,33)(H,34,35)
InChIKeyWKIQRCIVUITQRI-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.49
Rot. Bonds12

About 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 11156188) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID11156188
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(C(=O)NC(C)(C)C(=O)O)c(C)c2)cc1C
InChIInChI=1S/C31H45NO4/c1-9-30(36,10-2)18-17-23-13-14-24(19-21(23)5)31(11-3,12-4)25-15-16-26(22(6)20-25)27(33)32-29(7,8)28(34)35/h13-16,19-20,36H,9-12,17-18H2,1-8H3,(H,32,33)(H,34,35)
InChIKeyWKIQRCIVUITQRI-UHFFFAOYSA-N
XLogP6.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.49
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-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (CID 11156188) is 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(C(=O)NC(C)(C)C(=O)O)c(C)c2)cc1C.
What is the InChIKey of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is WKIQRCIVUITQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4/c1-9-30(36,10-2)18-17-23-13-14-24(19-21(23)5)31(11-3,12-4)25-15-16-26(22(6)20-25)27(33)32-29(7,8)28(34)35/h13-16,19-20,36H,9-12,17-18H2,1-8H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 495.70 g/mol, XLogP of 6.49, 12 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-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).