(2-amino-1,3-dihydroxy-2-methylpropyl) acetate

C6H13NO4 — CID 162366681

IUPAC(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
SMILESCC(=O)OC(O)C(C)(N)CO
InChIInChI=1S/C6H13NO4/c1-4(9)11-5(10)6(2,7)3-8/h5,8,10H,3,7H2,1-2H3
InChIKeyFXGONEJKPALMSA-UHFFFAOYSA-N
MW163.17 g/mol
LogP-1.42
Rot. Bonds3

About (2-amino-1,3-dihydroxy-2-methylpropyl) acetate

(2-amino-1,3-dihydroxy-2-methylpropyl) acetate (PubChem CID 162366681) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is (2-amino-1,3-dihydroxy-2-methylpropyl) acetate.

Molecular Properties

Compound Name(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
PubChem CID162366681
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
SMILESCC(=O)OC(O)C(C)(N)CO
InChIInChI=1S/C6H13NO4/c1-4(9)11-5(10)6(2,7)3-8/h5,8,10H,3,7H2,1-2H3
InChIKeyFXGONEJKPALMSA-UHFFFAOYSA-N
XLogP-1.42
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
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

[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
2,5-diamino-2-(hydroxymethyl)-5-methylhexane-1,3,4,6-tetrol
CID 87824380
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] acetate
CID 87499609
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
CID 11805240
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
[2-amino-2-(hydroxymethyl)-3-methylbutyl] acetate
CID 14391248
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
2-amino-2-methylpropan-1-ol;carbonic acid
CID 21330274
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
CID 134314155

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-dihydroxy-2-methylpropyl) acetate?
The IUPAC name of (2-amino-1,3-dihydroxy-2-methylpropyl) acetate (CID 162366681) is (2-amino-1,3-dihydroxy-2-methylpropyl) acetate.
What is the SMILES notation for (2-amino-1,3-dihydroxy-2-methylpropyl) acetate?
The canonical SMILES for (2-amino-1,3-dihydroxy-2-methylpropyl) acetate is CC(=O)OC(O)C(C)(N)CO.
What is the InChIKey of (2-amino-1,3-dihydroxy-2-methylpropyl) acetate?
The InChIKey is FXGONEJKPALMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-4(9)11-5(10)6(2,7)3-8/h5,8,10H,3,7H2,1-2H3.
What are the key properties of (2-amino-1,3-dihydroxy-2-methylpropyl) acetate?
(2-amino-1,3-dihydroxy-2-methylpropyl) acetate has a molecular weight of 163.17 g/mol, XLogP of -1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-dihydroxy-2-methylpropyl) acetate is sourced from PubChem (CID 162366681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).