(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C10H20N2O9 — CID 160868512

IUPAC(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESNC(=O)C[C@H](N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C4H8N2O3/c7-1-2-3(8)4(9)5(10)6(11)12-2;5-2(4(8)9)1-3(6)7/h2-11H,1H2;2H,1,5H2,(H2,6,7)(H,8,9)/t2-,3-,4+,5-,6+;2-/m10/s1
InChIKeySLLJALSVYUJDCY-HUJQZZBLSA-N
MW312.28 g/mol
LogP-4.95
Rot. Bonds4

About (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 160868512) has the molecular formula C10H20N2O9 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID160868512
Molecular FormulaC10H20N2O9
Molecular Weight312.28 g/mol
Exact Mass312.12
IUPAC Name(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESNC(=O)C[C@H](N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C4H8N2O3/c7-1-2-3(8)4(9)5(10)6(11)12-2;5-2(4(8)9)1-3(6)7/h2-11H,1H2;2H,1,5H2,(H2,6,7)(H,8,9)/t2-,3-,4+,5-,6+;2-/m10/s1
InChIKeySLLJALSVYUJDCY-HUJQZZBLSA-N
XLogP-4.95
TPSA216.79 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 5-4.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 142648969
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate
CID 91255317
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 160868512) is (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is NC(=O)C[C@H](N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is SLLJALSVYUJDCY-HUJQZZBLSA-N. The full InChI is InChI=1S/C6H12O6.C4H8N2O3/c7-1-2-3(8)4(9)5(10)6(11)12-2;5-2(4(8)9)1-3(6)7/h2-11H,1H2;2H,1,5H2,(H2,6,7)(H,8,9)/t2-,3-,4+,5-,6+;2-/m10/s1.
What are the key properties of (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 312.28 g/mol, XLogP of -4.95, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 160868512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).