2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol

C9H23N3O3 — CID 129202275

IUPAC2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(N)(CO)C(O)NC(CO)CCN
InChIInChI=1S/C9H23N3O3/c1-2-9(11,6-14)8(15)12-7(5-13)3-4-10/h7-8,12-15H,2-6,10-11H2,1H3
InChIKeySUAZUAJPUMYOFO-UHFFFAOYSA-N
MW221.30 g/mol
LogP-2.30
Rot. Bonds8

About 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol

2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 129202275) has the molecular formula C9H23N3O3 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID129202275
Molecular FormulaC9H23N3O3
Molecular Weight221.30 g/mol
Exact Mass221.17
IUPAC Name2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(N)(CO)C(O)NC(CO)CCN
InChIInChI=1S/C9H23N3O3/c1-2-9(11,6-14)8(15)12-7(5-13)3-4-10/h7-8,12-15H,2-6,10-11H2,1H3
InChIKeySUAZUAJPUMYOFO-UHFFFAOYSA-N
XLogP-2.30
TPSA124.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.30
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol (CID 129202275) is 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol is CCC(N)(CO)C(O)NC(CO)CCN.
What is the InChIKey of 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is SUAZUAJPUMYOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3O3/c1-2-9(11,6-14)8(15)12-7(5-13)3-4-10/h7-8,12-15H,2-6,10-11H2,1H3.
What are the key properties of 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol?
2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of -2.30, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4-amino-1-hydroxybutan-2-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 129202275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).