3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid

C12H22N2O5 — CID 81069548

IUPAC3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC1COCCO1)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-2-9(5-11(15)16)6-13-12(17)14-7-10-8-18-3-4-19-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyWODSTVBIHODIDD-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.20
Rot. Bonds7

About 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid

3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81069548) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
PubChem CID81069548
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC1COCCO1)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-2-9(5-11(15)16)6-13-12(17)14-7-10-8-18-3-4-19-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyWODSTVBIHODIDD-UHFFFAOYSA-N
XLogP0.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
CID 61209591
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 81069079
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436
(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927678
3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
CID 82728333
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 167920742
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
CID 114618121
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
1-[(3-chloro-1-adamantyl)methyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 102555264

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid (CID 81069548) is 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NCC1COCCO1)CC(=O)O.
What is the InChIKey of 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is WODSTVBIHODIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-2-9(5-11(15)16)6-13-12(17)14-7-10-8-18-3-4-19-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81069548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).