2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol

C12H20N2O4 — CID 59538944

IUPAC2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol
SMILESNC(CO)(CO)c1ccc(C(N)(CO)CO)cc1
InChIInChI=1S/C12H20N2O4/c13-11(5-15,6-16)9-1-2-10(4-3-9)12(14,7-17)8-18/h1-4,15-18H,5-8,13-14H2
InChIKeyHFHVVWSYSNSBCG-UHFFFAOYSA-N
MW256.30 g/mol
LogP-2.04
Rot. Bonds6

About 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol

2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol (PubChem CID 59538944) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol
PubChem CID59538944
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol
SMILESNC(CO)(CO)c1ccc(C(N)(CO)CO)cc1
InChIInChI=1S/C12H20N2O4/c13-11(5-15,6-16)9-1-2-10(4-3-9)12(14,7-17)8-18/h1-4,15-18H,5-8,13-14H2
InChIKeyHFHVVWSYSNSBCG-UHFFFAOYSA-N
XLogP-2.04
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.30
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol (CID 59538944) is 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol is NC(CO)(CO)c1ccc(C(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol?
The InChIKey is HFHVVWSYSNSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c13-11(5-15,6-16)9-1-2-10(4-3-9)12(14,7-17)8-18/h1-4,15-18H,5-8,13-14H2.
What are the key properties of 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol?
2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol has a molecular weight of 256.30 g/mol, XLogP of -2.04, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(2-amino-1,3-dihydroxypropan-2-yl)phenyl]propane-1,3-diol is sourced from PubChem (CID 59538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).