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

C29H35NO4 — CID 11294162

IUPAC2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C29H35NO4/c1-5-29(6-2,24-11-12-25(21(4)18-24)27(33)30-19-26(31)32)23-10-9-22(20(3)17-23)13-16-28(34)14-7-8-15-28/h9-12,17-18,34H,5-8,14-15,19H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyIIZNMVASDYIPOE-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.88
Rot. Bonds7

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

2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 11294162) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
PubChem CID11294162
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C29H35NO4/c1-5-29(6-2,24-11-12-25(21(4)18-24)27(33)30-19-26(31)32)23-10-9-22(20(3)17-23)13-16-28(34)14-7-8-15-28/h9-12,17-18,34H,5-8,14-15,19H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyIIZNMVASDYIPOE-UHFFFAOYSA-N
XLogP4.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (CID 11294162) is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NCC(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is IIZNMVASDYIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-29(6-2,24-11-12-25(21(4)18-24)27(33)30-19-26(31)32)23-10-9-22(20(3)17-23)13-16-28(34)14-7-8-15-28/h9-12,17-18,34H,5-8,14-15,19H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 461.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 11294162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).