2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid

C29H37NO4 — CID 11408642

IUPAC2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C29H37NO4/c1-7-28(34,8-2)16-15-22-11-12-23(17-20(22)5)29(9-3,10-4)24-13-14-25(21(6)18-24)27(33)30-19-26(31)32/h11-14,17-18,34H,7-10,19H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyXCVYWNYEDYXXMO-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.13
Rot. Bonds9

About 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid

2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 11408642) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
PubChem CID11408642
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C29H37NO4/c1-7-28(34,8-2)16-15-22-11-12-23(17-20(22)5)29(9-3,10-4)24-13-14-25(21(6)18-24)27(33)30-19-26(31)32/h11-14,17-18,34H,7-10,19H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyXCVYWNYEDYXXMO-UHFFFAOYSA-N
XLogP5.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.13
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-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid (CID 11408642) is 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C)CC.
What is the InChIKey of 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is XCVYWNYEDYXXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-7-28(34,8-2)16-15-22-11-12-23(17-20(22)5)29(9-3,10-4)24-13-14-25(21(6)18-24)27(33)30-19-26(31)32/h11-14,17-18,34H,7-10,19H2,1-6H3,(H,30,33)(H,31,32).
What are the key properties of 2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid?
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 463.62 g/mol, XLogP of 5.13, 9 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-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 11408642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).