2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid

C25H45NO3 — CID 123666684

IUPAC2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid
SMILESCCC1C(C)CCCCCCCC1C1CCC(CCCC(=O)NCC(=O)O)C1C
InChIInChI=1S/C25H45NO3/c1-4-21-18(2)11-8-6-5-7-9-13-23(21)22-16-15-20(19(22)3)12-10-14-24(27)26-17-25(28)29/h18-23H,4-17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyPYEGPEZSMONFGO-UHFFFAOYSA-N
MW407.64 g/mol
LogP6.04
Rot. Bonds8

About 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid

2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid (PubChem CID 123666684) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid
PubChem CID123666684
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid
SMILESCCC1C(C)CCCCCCCC1C1CCC(CCCC(=O)NCC(=O)O)C1C
InChIInChI=1S/C25H45NO3/c1-4-21-18(2)11-8-6-5-7-9-13-23(21)22-16-15-20(19(22)3)12-10-14-24(27)26-17-25(28)29/h18-23H,4-17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyPYEGPEZSMONFGO-UHFFFAOYSA-N
XLogP6.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid (CID 123666684) is 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid is CCC1C(C)CCCCCCCC1C1CCC(CCCC(=O)NCC(=O)O)C1C.
What is the InChIKey of 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid?
The InChIKey is PYEGPEZSMONFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-4-21-18(2)11-8-6-5-7-9-13-23(21)22-16-15-20(19(22)3)12-10-14-24(27)26-17-25(28)29/h18-23H,4-17H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid?
2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid has a molecular weight of 407.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-ethyl-3-methylcyclodecyl)-2-methylcyclopentyl]butanoylamino]acetic acid is sourced from PubChem (CID 123666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).