1-aminopropane-1,1-diol;butanedioic acid

C7H15NO6 — CID 175193728

IUPAC1-aminopropane-1,1-diol;butanedioic acid
SMILESCCC(N)(O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H9NO2/c5-3(6)1-2-4(7)8;1-2-3(4,5)6/h1-2H2,(H,5,6)(H,7,8);5-6H,2,4H2,1H3
InChIKeyIHFKQUICJLWKCR-UHFFFAOYSA-N
MW209.20 g/mol
LogP-1.07
Rot. Bonds4

About 1-aminopropane-1,1-diol;butanedioic acid

1-aminopropane-1,1-diol;butanedioic acid (PubChem CID 175193728) has the molecular formula C7H15NO6 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-aminopropane-1,1-diol;butanedioic acid.

Molecular Properties

Compound Name1-aminopropane-1,1-diol;butanedioic acid
PubChem CID175193728
Molecular FormulaC7H15NO6
Molecular Weight209.20 g/mol
Exact Mass209.09
IUPAC Name1-aminopropane-1,1-diol;butanedioic acid
SMILESCCC(N)(O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H9NO2/c5-3(6)1-2-4(7)8;1-2-3(4,5)6/h1-2H2,(H,5,6)(H,7,8);5-6H,2,4H2,1H3
InChIKeyIHFKQUICJLWKCR-UHFFFAOYSA-N
XLogP-1.07
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;butanedioic acid
CID 158477539
bis(butanedioic acid);hydroxylamine
CID 174855273
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
acetamide;butanedioic acid
CID 175267619
azane;butanedioic acid;ethanol
CID 87975822
propane-1,1,1-triol;3-sulfanylpropanoic acid
CID 175765439
azane;butanedioic acid;methanol
CID 131741728
bis(butanedioic acid);carbonic acid
CID 159577506
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561

Frequently Asked Questions

What is the IUPAC name of 1-aminopropane-1,1-diol;butanedioic acid?
The IUPAC name of 1-aminopropane-1,1-diol;butanedioic acid (CID 175193728) is 1-aminopropane-1,1-diol;butanedioic acid.
What is the SMILES notation for 1-aminopropane-1,1-diol;butanedioic acid?
The canonical SMILES for 1-aminopropane-1,1-diol;butanedioic acid is CCC(N)(O)O.O=C(O)CCC(=O)O.
What is the InChIKey of 1-aminopropane-1,1-diol;butanedioic acid?
The InChIKey is IHFKQUICJLWKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H9NO2/c5-3(6)1-2-4(7)8;1-2-3(4,5)6/h1-2H2,(H,5,6)(H,7,8);5-6H,2,4H2,1H3.
What are the key properties of 1-aminopropane-1,1-diol;butanedioic acid?
1-aminopropane-1,1-diol;butanedioic acid has a molecular weight of 209.20 g/mol, XLogP of -1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropane-1,1-diol;butanedioic acid is sourced from PubChem (CID 175193728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).