(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol

C8H19NO2 — CID 10034901

IUPAC(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](C)N
InChIInChI=1S/C8H19NO2/c1-5(2)4-7(10)8(11)6(3)9/h5-8,10-11H,4,9H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyROWIDQAUMLSWEZ-BIIVOSGPSA-N
MW161.24 g/mol
LogP0.10
Rot. Bonds4

About (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol

(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol (PubChem CID 10034901) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol
PubChem CID10034901
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](C)N
InChIInChI=1S/C8H19NO2/c1-5(2)4-7(10)8(11)6(3)9/h5-8,10-11H,4,9H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyROWIDQAUMLSWEZ-BIIVOSGPSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol (CID 10034901) is (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol is CC(C)C[C@H](O)[C@H](O)[C@H](C)N.
What is the InChIKey of (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol?
The InChIKey is ROWIDQAUMLSWEZ-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H19NO2/c1-5(2)4-7(10)8(11)6(3)9/h5-8,10-11H,4,9H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol?
(2S,3R,4S)-2-amino-6-methylheptane-3,4-diol has a molecular weight of 161.24 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-amino-6-methylheptane-3,4-diol is sourced from PubChem (CID 10034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).