3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid

C12H22N2O4 — CID 82728333

IUPAC3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCOC1C)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-9(6-11(15)16)7-13-12(17)14-10-4-5-18-8(10)2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGTAPUYINTQVIJV-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.96
Rot. Bonds6

About 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid

3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid (PubChem CID 82728333) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
PubChem CID82728333
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCOC1C)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-9(6-11(15)16)7-13-12(17)14-10-4-5-18-8(10)2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGTAPUYINTQVIJV-UHFFFAOYSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]butanoic acid
CID 82727899
3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81070037
3-[(cyclohexylcarbamoylamino)methyl]pentanoic acid
CID 81066653
3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 81069079
5-[(2-methyloxolan-3-yl)carbamoylamino]pentanoic acid
CID 82728125
2-methyl-4-[(2-methyloxolan-3-yl)carbamoylamino]butanoic acid
CID 82728122
3-[[(2-phenylcyclopropyl)carbamoylamino]methyl]pentanoic acid
CID 81066840
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069548
3-[[(3-ethylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81069457
3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81067819
methyl N-(2-methyloxolan-3-yl)carbamate
CID 115869605

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid (CID 82728333) is 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NC1CCOC1C)CC(=O)O.
What is the InChIKey of 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is GTAPUYINTQVIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-9(6-11(15)16)7-13-12(17)14-10-4-5-18-8(10)2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 82728333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).