2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate

C4H13NO4 — CID 87141480

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate
SMILESNC(CO)(CO)CO.O
InChIInChI=1S/C4H11NO3.H2O/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H2
InChIKeyDYFQCODEUXWOSU-UHFFFAOYSA-N
MW139.15 g/mol
LogP-3.16
Rot. Bonds3

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate

2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate (PubChem CID 87141480) has the molecular formula C4H13NO4 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate
PubChem CID87141480
Molecular FormulaC4H13NO4
Molecular Weight139.15 g/mol
Exact Mass139.08
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate
SMILESNC(CO)(CO)CO.O
InChIInChI=1S/C4H11NO3.H2O/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H2
InChIKeyDYFQCODEUXWOSU-UHFFFAOYSA-N
XLogP-3.16
TPSA118.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-3.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate (CID 87141480) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate is NC(CO)(CO)CO.O.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate?
The InChIKey is DYFQCODEUXWOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.H2O/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate?
2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate has a molecular weight of 139.15 g/mol, XLogP of -3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrate is sourced from PubChem (CID 87141480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).