(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione

C9H18N2O4 — CID 58350605

IUPAC(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione
SMILESCN[C@@H](CO)C(=O)C(=O)[C@@H](NC)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-5(13)7(11-3)9(15)8(14)6(4-12)10-2/h5-7,10-13H,4H2,1-3H3/t5-,6+,7+/m1/s1
InChIKeyWONANEJIQIVWBB-VQVTYTSYSA-N
MW218.25 g/mol
LogP-2.33
Rot. Bonds7

About (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione

(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione (PubChem CID 58350605) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione.

Molecular Properties

Compound Name(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione
PubChem CID58350605
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione
SMILESCN[C@@H](CO)C(=O)C(=O)[C@@H](NC)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-5(13)7(11-3)9(15)8(14)6(4-12)10-2/h5-7,10-13H,4H2,1-3H3/t5-,6+,7+/m1/s1
InChIKeyWONANEJIQIVWBB-VQVTYTSYSA-N
XLogP-2.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
4-hydroxy-3-(methylamino)pentan-2-one
CID 22981507
3-hydroxy-2-(methylamino)propanamide
CID 14241499
(2S)-3-hydroxy-2-(methylamino)propanamide
CID 10486833
methyl (2S,3R)-3-hydroxy-2-(methylamino)butanoate
CID 11615188
(2S,3R)-3-hydroxy-N,N-dimethyl-2-(methylamino)butanamide
CID 163858053
(2S)-3-hydroxy-N,2-dimethylpropanamide
CID 58246856
ethane;[[3-hydroxy-2-(methylamino)butanoyl]amino]methylboronic acid;2-methylpropane
CID 144547756
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
ethane;N-formyl-3-hydroxy-2-(methylamino)butanamide
CID 171078131
2-methoxyethyl 3-hydroxy-2-(methylamino)propanoate
CID 91412717
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione?
The IUPAC name of (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione (CID 58350605) is (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione.
What is the SMILES notation for (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione?
The canonical SMILES for (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione is CN[C@@H](CO)C(=O)C(=O)[C@@H](NC)[C@@H](C)O.
What is the InChIKey of (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione?
The InChIKey is WONANEJIQIVWBB-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(13)7(11-3)9(15)8(14)6(4-12)10-2/h5-7,10-13H,4H2,1-3H3/t5-,6+,7+/m1/s1.
What are the key properties of (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione?
(2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione has a molecular weight of 218.25 g/mol, XLogP of -2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-1,6-dihydroxy-2,5-bis(methylamino)heptane-3,4-dione is sourced from PubChem (CID 58350605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).