acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol

C8H19NO4 — CID 86741965

IUPACacetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol
SMILESCC(=O)O.C[C@@H](O)C(C)(N)[C@@H](C)O
InChIInChI=1S/C6H15NO2.C2H4O2/c1-4(8)6(3,7)5(2)9;1-2(3)4/h4-5,8-9H,7H2,1-3H3;1H3,(H,3,4)/t4-,5-;/m1./s1
InChIKeyCMJIKJLZSHROLC-TYSVMGFPSA-N
MW193.24 g/mol
LogP-0.44
Rot. Bonds2

About acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol

acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol (PubChem CID 86741965) has the molecular formula C8H19NO4 and a molecular weight of 193.24 g/mol. Its IUPAC name is acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol.

Molecular Properties

Compound Nameacetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol
PubChem CID86741965
Molecular FormulaC8H19NO4
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Nameacetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol
SMILESCC(=O)O.C[C@@H](O)C(C)(N)[C@@H](C)O
InChIInChI=1S/C6H15NO2.C2H4O2/c1-4(8)6(3,7)5(2)9;1-2(3)4/h4-5,8-9H,7H2,1-3H3;1H3,(H,3,4)/t4-,5-;/m1./s1
InChIKeyCMJIKJLZSHROLC-TYSVMGFPSA-N
XLogP-0.44
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol?
The IUPAC name of acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol (CID 86741965) is acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol.
What is the SMILES notation for acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol?
The canonical SMILES for acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol is CC(=O)O.C[C@@H](O)C(C)(N)[C@@H](C)O.
What is the InChIKey of acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol?
The InChIKey is CMJIKJLZSHROLC-TYSVMGFPSA-N. The full InChI is InChI=1S/C6H15NO2.C2H4O2/c1-4(8)6(3,7)5(2)9;1-2(3)4/h4-5,8-9H,7H2,1-3H3;1H3,(H,3,4)/t4-,5-;/m1./s1.
What are the key properties of acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol?
acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol has a molecular weight of 193.24 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R,4R)-3-amino-3-methylpentane-2,4-diol is sourced from PubChem (CID 86741965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).