(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol

C9H21NO2 — CID 137347836

IUPAC(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol
SMILESCC(C)C[C@H](N)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyGUNDRKRTYHTHOS-VGMNWLOBSA-N
MW175.27 g/mol
LogP0.35
Rot. Bonds5

About (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol

(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol (PubChem CID 137347836) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol
PubChem CID137347836
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol
SMILESCC(C)C[C@H](N)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyGUNDRKRTYHTHOS-VGMNWLOBSA-N
XLogP0.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6R)-4,6-diamino-2,8-dimethylnonan-5-ol
CID 10512329
4-amino-1-methoxy-2,6-dimethylheptan-3-ol
CID 116502132
3-amino-5-methylhexane-1,2-diol
CID 85255378
2,6-dimethylheptane-1,3,4-triol
CID 123372157
(1R,2R)-1,2-diamino-4-methylpentan-1-ol
CID 141008586
4-amino-2-methylnonane-1,3-diol
CID 134423257
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
3-amino-2-ethyl-5-methylhexan-1-ol
CID 116945255
(4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
CID 22844602
2-amino-4-methylheptane-1,3-diol
CID 66204531
2-methylheptane-1,3,4,6-tetrol
CID 57029601
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol?
The IUPAC name of (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol (CID 137347836) is (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol.
What is the SMILES notation for (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol?
The canonical SMILES for (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol is CC(C)C[C@H](N)[C@@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol?
The InChIKey is GUNDRKRTYHTHOS-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol?
(2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol has a molecular weight of 175.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-amino-2,6-dimethylheptane-1,3-diol is sourced from PubChem (CID 137347836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).