2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

C18H31N3O5 — CID 122009073

IUPAC2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2COC3(CCCCC3)O2)C1
InChIInChI=1S/C18H31N3O5/c1-2-21(11-16(22)23)14-8-13(9-14)20-17(24)19-10-15-12-25-18(26-15)6-4-3-5-7-18/h13-15H,2-12H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyZNZYSQWNPARQPF-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.30
Rot. Bonds7

About 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122009073) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122009073
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2COC3(CCCCC3)O2)C1
InChIInChI=1S/C18H31N3O5/c1-2-21(11-16(22)23)14-8-13(9-14)20-17(24)19-10-15-12-25-18(26-15)6-4-3-5-7-18/h13-15H,2-12H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyZNZYSQWNPARQPF-UHFFFAOYSA-N
XLogP1.30
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[cyclopropyl(ethyl)amino]-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 84598754
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560
2-[ethyl-[3-[(2-hydroxy-1-methylcyclohexyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026326
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122014146
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122012121
N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-propyloxamide
CID 7645652

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (CID 122009073) is 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC2COC3(CCCCC3)O2)C1.
What is the InChIKey of 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is ZNZYSQWNPARQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-2-21(11-16(22)23)14-8-13(9-14)20-17(24)19-10-15-12-25-18(26-15)6-4-3-5-7-18/h13-15H,2-12H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 369.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-dioxaspiro[4.5]decan-3-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122009073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).