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

C10H18N2O5 — CID 61208436

IUPAC4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1COCCO1
InChIInChI=1S/C10H18N2O5/c13-9(14)2-1-3-11-10(15)12-6-8-7-16-4-5-17-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyXVIVJQOIVPXENO-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds6

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

4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 61208436) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID61208436
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1COCCO1
InChIInChI=1S/C10H18N2O5/c13-9(14)2-1-3-11-10(15)12-6-8-7-16-4-5-17-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyXVIVJQOIVPXENO-UHFFFAOYSA-N
XLogP-0.43
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069548
3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
CID 130658361
2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
CID 61209591
4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
CID 122079897
5-[(4-ethylmorpholin-2-yl)methylcarbamoylamino]pentanoic acid
CID 114400913
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
5-chloro-N-(1,4-dioxan-2-ylmethyl)pentanamide
CID 61023950
(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927678
5-(oxiran-2-ylmethylamino)-5-oxopentanoic acid
CID 102548386

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid (CID 61208436) is 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCC1COCCO1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is XVIVJQOIVPXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c13-9(14)2-1-3-11-10(15)12-6-8-7-16-4-5-17-8/h8H,1-7H2,(H,13,14)(H2,11,12,15).
What are the key properties of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid?
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61208436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).