2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid

C9H16N2O5 — CID 61209591

IUPAC2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-6(8(12)13)11-9(14)10-4-7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyXGCAUTWJXISERG-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.83
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid

2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 61209591) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID61209591
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-6(8(12)13)11-9(14)10-4-7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyXGCAUTWJXISERG-UHFFFAOYSA-N
XLogP-0.83
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927678
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069548
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436
2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
CID 61457773
2-(1,4-dioxan-2-ylmethylamino)-N-propylpropanamide
CID 61024472
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
N-(1,4-dioxan-2-ylmethyl)-2-methyl-2-(methylamino)propanamide
CID 62847455
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
(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961450
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid (CID 61209591) is 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCC1COCCO1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is XGCAUTWJXISERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-6(8(12)13)11-9(14)10-4-7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid?
2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61209591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).