(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol

C9H21NO4 — CID 156749443

IUPAC(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol
SMILESCC(C)NCC(O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C9H21NO4/c1-6(2)10-5-8(13)9(14)7(12)3-4-11/h6-14H,3-5H2,1-2H3/t7-,8?,9+/m1/s1
InChIKeyVIKJXKLMXFLLTG-NBXIYJJMSA-N
MW207.27 g/mol
LogP-1.55
Rot. Bonds7

About (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol

(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol (PubChem CID 156749443) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol
PubChem CID156749443
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol
SMILESCC(C)NCC(O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C9H21NO4/c1-6(2)10-5-8(13)9(14)7(12)3-4-11/h6-14H,3-5H2,1-2H3/t7-,8?,9+/m1/s1
InChIKeyVIKJXKLMXFLLTG-NBXIYJJMSA-N
XLogP-1.55
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3,4,6-tetrahydroxyhexylamino)hexane-1,3,4,5-tetrol
CID 171850439
5-methyl-3-[(propan-2-ylamino)methyl]hexan-1-ol
CID 115906054
octane-1,3,4,5-tetrol
CID 18506400
N-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]propanamide
CID 89219701
3-[(propan-2-ylamino)methyl]hexan-1-ol
CID 103921662
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
1-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 21493190
(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol
CID 166863957
2-[(propan-2-ylamino)methyl]propane-1,3-diol
CID 162784969
2-methyl-3-(propan-2-ylamino)propan-1-ol
CID 20806708
5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
1-(propan-2-ylamino)pentan-2-ol
CID 20554634

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol?
The IUPAC name of (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol (CID 156749443) is (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol.
What is the SMILES notation for (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol?
The canonical SMILES for (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol is CC(C)NCC(O)[C@@H](O)[C@H](O)CCO.
What is the InChIKey of (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol?
The InChIKey is VIKJXKLMXFLLTG-NBXIYJJMSA-N. The full InChI is InChI=1S/C9H21NO4/c1-6(2)10-5-8(13)9(14)7(12)3-4-11/h6-14H,3-5H2,1-2H3/t7-,8?,9+/m1/s1.
What are the key properties of (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol?
(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol has a molecular weight of 207.27 g/mol, XLogP of -1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol is sourced from PubChem (CID 156749443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).