aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

C6H13NO5 — CID 57225690

IUPACaminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESNCOC(=O)C(CO)(CO)CO
InChIInChI=1S/C6H13NO5/c7-4-12-5(11)6(1-8,2-9)3-10/h8-10H,1-4,7H2
InChIKeyYRRPHHCQWUGARV-UHFFFAOYSA-N
MW179.17 g/mol
LogP-2.59
Rot. Bonds5

About aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (PubChem CID 57225690) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.

Molecular Properties

Compound Nameaminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
PubChem CID57225690
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Nameaminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESNCOC(=O)C(CO)(CO)CO
InChIInChI=1S/C6H13NO5/c7-4-12-5(11)6(1-8,2-9)3-10/h8-10H,1-4,7H2
InChIKeyYRRPHHCQWUGARV-UHFFFAOYSA-N
XLogP-2.59
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The IUPAC name of aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (CID 57225690) is aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.
What is the SMILES notation for aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The canonical SMILES for aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is NCOC(=O)C(CO)(CO)CO.
What is the InChIKey of aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The InChIKey is YRRPHHCQWUGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5/c7-4-12-5(11)6(1-8,2-9)3-10/h8-10H,1-4,7H2.
What are the key properties of aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate has a molecular weight of 179.17 g/mol, XLogP of -2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is sourced from PubChem (CID 57225690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).