3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate

C9H14N2O8 — CID 54556064

IUPAC3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate
SMILESCC(=O)NCNC(=O)OCOC(=O)CC(=O)OCO
InChIInChI=1S/C9H14N2O8/c1-6(13)10-3-11-9(16)19-5-18-8(15)2-7(14)17-4-12/h12H,2-5H2,1H3,(H,10,13)(H,11,16)
InChIKeyZNGDTIVVKUZZJL-UHFFFAOYSA-N
MW278.22 g/mol
LogP-1.81
Rot. Bonds7

About 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate

3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate (PubChem CID 54556064) has the molecular formula C9H14N2O8 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate.

Molecular Properties

Compound Name3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate
PubChem CID54556064
Molecular FormulaC9H14N2O8
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC Name3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate
SMILESCC(=O)NCNC(=O)OCOC(=O)CC(=O)OCO
InChIInChI=1S/C9H14N2O8/c1-6(13)10-3-11-9(16)19-5-18-8(15)2-7(14)17-4-12/h12H,2-5H2,1H3,(H,10,13)(H,11,16)
InChIKeyZNGDTIVVKUZZJL-UHFFFAOYSA-N
XLogP-1.81
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl N-[(hydroxymethoxycarbonylamino)methyl]carbamate
CID 20609208
methoxymethyl N-[(methoxymethoxycarbonylamino)methyl]carbamate
CID 59934481
(methoxycarbonylamino)methylcarbamoyloxymethyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 20674168
2-[2-(acetamidomethylcarbamoyloxy)acetyl]oxyethyl 2-methoxyacetate
CID 59464765
bis(acetyloxymethyl) propanedioate
CID 59124845
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane;methanediol;[2-[(methoxymethoxycarbonylamino)methylcarbamoyloxy]acetyl]oxymethyl 2-methoxyacetate
CID 161388859
bis(hydroxymethoxymethoxymethyl) propanedioate
CID 102356043
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
[1-[2-[2-[2-(acetamidomethylcarbamoyloxy)propanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 59464762
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate
CID 158069750
[2-[(methoxycarbonylamino)methylamino]-2-oxoethyl] N-[(methoxycarbonylamino)methyl]carbamate
CID 20683013

Frequently Asked Questions

What is the IUPAC name of 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate?
The IUPAC name of 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate (CID 54556064) is 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate.
What is the SMILES notation for 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate?
The canonical SMILES for 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate is CC(=O)NCNC(=O)OCOC(=O)CC(=O)OCO.
What is the InChIKey of 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate?
The InChIKey is ZNGDTIVVKUZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O8/c1-6(13)10-3-11-9(16)19-5-18-8(15)2-7(14)17-4-12/h12H,2-5H2,1H3,(H,10,13)(H,11,16).
What are the key properties of 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate?
3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate has a molecular weight of 278.22 g/mol, XLogP of -1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(acetamidomethylcarbamoyloxymethyl) 1-O-(hydroxymethyl) propanedioate is sourced from PubChem (CID 54556064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).