1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol

C7H18N2O5 — CID 91395863

IUPAC1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESNC(O)C(CO)(CO)NC(CO)CO
InChIInChI=1S/C7H18N2O5/c8-6(14)7(3-12,4-13)9-5(1-10)2-11/h5-6,9-14H,1-4,8H2
InChIKeyKLBNJDNLNMFDCG-UHFFFAOYSA-N
MW210.23 g/mol
LogP-4.07
Rot. Bonds7

About 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol

1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 91395863) has the molecular formula C7H18N2O5 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID91395863
Molecular FormulaC7H18N2O5
Molecular Weight210.23 g/mol
Exact Mass210.12
IUPAC Name1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESNC(O)C(CO)(CO)NC(CO)CO
InChIInChI=1S/C7H18N2O5/c8-6(14)7(3-12,4-13)9-5(1-10)2-11/h5-6,9-14H,1-4,8H2
InChIKeyKLBNJDNLNMFDCG-UHFFFAOYSA-N
XLogP-4.07
TPSA139.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.23
LogP ≤ 5-4.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

(1R)-1-aminoethane-1,2-diol
CID 140649256
2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 156729799
1-amino-2-ethylpropane-1,2,3-triol
CID 118051862
2-amino-N-(1,3-dihydroxypropan-2-yl)butanamide
CID 65314270
(2S,3R,4R)-4-aminopentane-1,2,3,5-tetrol
CID 126485687
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)but-3-enamide
CID 145090101
N-[(2R)-1-hydroxybutan-2-yl]formamide
CID 55286549
2-(1-hydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 57265452
2-(tert-butylamino)-4-methylpentan-1-ol
CID 20608688
N-(aminomethyl)-N-(diaminomethyl)hydroxylamine
CID 87331131
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
2-aminopropane-1,1,1,3-tetrol
CID 150672283

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 91395863) is 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol is NC(O)C(CO)(CO)NC(CO)CO.
What is the InChIKey of 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is KLBNJDNLNMFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O5/c8-6(14)7(3-12,4-13)9-5(1-10)2-11/h5-6,9-14H,1-4,8H2.
What are the key properties of 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 210.23 g/mol, XLogP of -4.07, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,3-dihydroxypropan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 91395863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).