1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol

C10H23NO4 — CID 90832132

IUPAC1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol
SMILESCCC(C)C(OC(O)C(C)CO)C(N)O
InChIInChI=1S/C10H23NO4/c1-4-6(2)8(9(11)13)15-10(14)7(3)5-12/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyJUHPWSZLUHSWGC-UHFFFAOYSA-N
MW221.30 g/mol
LogP-0.36
Rot. Bonds7

About 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol

1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol (PubChem CID 90832132) has the molecular formula C10H23NO4 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol
PubChem CID90832132
Molecular FormulaC10H23NO4
Molecular Weight221.30 g/mol
Exact Mass221.16
IUPAC Name1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol
SMILESCCC(C)C(OC(O)C(C)CO)C(N)O
InChIInChI=1S/C10H23NO4/c1-4-6(2)8(9(11)13)15-10(14)7(3)5-12/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyJUHPWSZLUHSWGC-UHFFFAOYSA-N
XLogP-0.36
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2,3,4-trimethylpentane-1,5-diol
CID 142052298
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
2-(1-hydroxy-2-methylpentan-3-yl)oxypropane-1,3-diol
CID 89209098
(2S,3S)-2-[(2S)-butan-2-yl]butane-1,3-diol
CID 89307443
2,3-dimethylhexane-1,4-diol
CID 57128275
(2S,3R)-3-methylpentan-2-ol
CID 6993006
(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine
CID 101057431
trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium
CID 89295387
(1R)-1-methoxy-2-methylbutan-1-ol
CID 88580756

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol?
The IUPAC name of 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol (CID 90832132) is 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol.
What is the SMILES notation for 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol?
The canonical SMILES for 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol is CCC(C)C(OC(O)C(C)CO)C(N)O.
What is the InChIKey of 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol?
The InChIKey is JUHPWSZLUHSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4/c1-4-6(2)8(9(11)13)15-10(14)7(3)5-12/h6-10,12-14H,4-5,11H2,1-3H3.
What are the key properties of 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol?
1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of -0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxy-3-methylpentan-2-yl)oxy-2-methylpropane-1,3-diol is sourced from PubChem (CID 90832132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).