2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

C30H41NO5 — CID 11409332

IUPAC2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(OC(C)C2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1
InChIInChI=1S/C30H41NO5/c1-7-29(8-2,23-11-13-25(20(3)17-23)28(34)31(6)19-27(32)33)24-12-14-26(21(4)18-24)36-22(5)30(35)15-9-10-16-30/h11-14,17-18,22,35H,7-10,15-16,19H2,1-6H3,(H,32,33)
InChIKeyUXJRTPKQBKQFEL-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.64
Rot. Bonds10

About 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (PubChem CID 11409332) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
PubChem CID11409332
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
SMILESCCC(CC)(c1ccc(OC(C)C2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1
InChIInChI=1S/C30H41NO5/c1-7-29(8-2,23-11-13-25(20(3)17-23)28(34)31(6)19-27(32)33)24-12-14-26(21(4)18-24)36-22(5)30(35)15-9-10-16-30/h11-14,17-18,22,35H,7-10,15-16,19H2,1-6H3,(H,32,33)
InChIKeyUXJRTPKQBKQFEL-UHFFFAOYSA-N
XLogP5.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (CID 11409332) is 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is CCC(CC)(c1ccc(OC(C)C2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
The InChIKey is UXJRTPKQBKQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-7-29(8-2,23-11-13-25(20(3)17-23)28(34)31(6)19-27(32)33)24-12-14-26(21(4)18-24)36-22(5)30(35)15-9-10-16-30/h11-14,17-18,22,35H,7-10,15-16,19H2,1-6H3,(H,32,33).
What are the key properties of 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?
2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid has a molecular weight of 495.66 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 11409332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).