(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one

C9H19NO5 — CID 54195280

IUPAC(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one
SMILESCCCNC[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h6-7,9-13,15H,2-5H2,1H3/t6-,7+,9-/m1/s1
InChIKeyPLJAOFQVLFXJTF-BKPPORCPSA-N
MW221.25 g/mol
LogP-2.37
Rot. Bonds8

About (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one

(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one (PubChem CID 54195280) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one.

Molecular Properties

Compound Name(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one
PubChem CID54195280
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one
SMILESCCCNC[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h6-7,9-13,15H,2-5H2,1H3/t6-,7+,9-/m1/s1
InChIKeyPLJAOFQVLFXJTF-BKPPORCPSA-N
XLogP-2.37
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
CID 54075465
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
6-(propylamino)hexane-1,2,4,5-tetrol
CID 123530064
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
CID 90896461
(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
CID 89424554
(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
3-(2-ethylsulfonylethylamino)-2-hydroxypropanamide
CID 106174934
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one?
The IUPAC name of (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one (CID 54195280) is (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one.
What is the SMILES notation for (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one?
The canonical SMILES for (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one is CCCNC[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one?
The InChIKey is PLJAOFQVLFXJTF-BKPPORCPSA-N. The full InChI is InChI=1S/C9H19NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h6-7,9-13,15H,2-5H2,1H3/t6-,7+,9-/m1/s1.
What are the key properties of (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one?
(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one has a molecular weight of 221.25 g/mol, XLogP of -2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one is sourced from PubChem (CID 54195280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).