acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol

C7H17NO4 — CID 86741966

IUPACacetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol
SMILESCC(=O)O.C[C@H](O)[C@](C)(N)CO
InChIInChI=1S/C5H13NO2.C2H4O2/c1-4(8)5(2,6)3-7;1-2(3)4/h4,7-8H,3,6H2,1-2H3;1H3,(H,3,4)/t4-,5+;/m0./s1
InChIKeyILCBNWNAUQJEEW-UYXJWNHNSA-N
MW179.22 g/mol
LogP-0.83
Rot. Bonds2

About acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol

acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol (PubChem CID 86741966) has the molecular formula C7H17NO4 and a molecular weight of 179.22 g/mol. Its IUPAC name is acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol
PubChem CID86741966
Molecular FormulaC7H17NO4
Molecular Weight179.22 g/mol
Exact Mass179.12
IUPAC Nameacetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol
SMILESCC(=O)O.C[C@H](O)[C@](C)(N)CO
InChIInChI=1S/C5H13NO2.C2H4O2/c1-4(8)5(2,6)3-7;1-2(3)4/h4,7-8H,3,6H2,1-2H3;1H3,(H,3,4)/t4-,5+;/m0./s1
InChIKeyILCBNWNAUQJEEW-UYXJWNHNSA-N
XLogP-0.83
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol?
The IUPAC name of acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol (CID 86741966) is acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol.
What is the SMILES notation for acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol?
The canonical SMILES for acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol is CC(=O)O.C[C@H](O)[C@](C)(N)CO.
What is the InChIKey of acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol?
The InChIKey is ILCBNWNAUQJEEW-UYXJWNHNSA-N. The full InChI is InChI=1S/C5H13NO2.C2H4O2/c1-4(8)5(2,6)3-7;1-2(3)4/h4,7-8H,3,6H2,1-2H3;1H3,(H,3,4)/t4-,5+;/m0./s1.
What are the key properties of acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol?
acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol has a molecular weight of 179.22 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R,3S)-2-amino-2-methylbutane-1,3-diol is sourced from PubChem (CID 86741966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).