(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid

C10H17N3O9 — CID 87989185

IUPAC(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid
SMILESN[C@@H](CC(=O)C1(NN=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C10H17N3O9/c11-3(9(19)20)1-5(15)10(12-13-21)8(18)7(17)6(16)4(2-14)22-10/h3-4,6-8,14,16-18H,1-2,11H2,(H,12,21)(H,19,20)/t3-,4+,6+,7-,8+,10?/m0/s1
InChIKeyNFVJMAULTUWZCF-KOBWPYANSA-N
MW323.26 g/mol
LogP-4.20
Rot. Bonds7

About (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid

(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid (PubChem CID 87989185) has the molecular formula C10H17N3O9 and a molecular weight of 323.26 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid
PubChem CID87989185
Molecular FormulaC10H17N3O9
Molecular Weight323.26 g/mol
Exact Mass323.10
IUPAC Name(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid
SMILESN[C@@H](CC(=O)C1(NN=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C10H17N3O9/c11-3(9(19)20)1-5(15)10(12-13-21)8(18)7(17)6(16)4(2-14)22-10/h3-4,6-8,14,16-18H,1-2,11H2,(H,12,21)(H,19,20)/t3-,4+,6+,7-,8+,10?/m0/s1
InChIKeyNFVJMAULTUWZCF-KOBWPYANSA-N
XLogP-4.20
TPSA212.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 5-4.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 4627787
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 123916813
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid
CID 87260685
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155355915
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid (CID 87989185) is (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid is N[C@@H](CC(=O)C1(NN=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid?
The InChIKey is NFVJMAULTUWZCF-KOBWPYANSA-N. The full InChI is InChI=1S/C10H17N3O9/c11-3(9(19)20)1-5(15)10(12-13-21)8(18)7(17)6(16)4(2-14)22-10/h3-4,6-8,14,16-18H,1-2,11H2,(H,12,21)(H,19,20)/t3-,4+,6+,7-,8+,10?/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid?
(2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid has a molecular weight of 323.26 g/mol, XLogP of -4.20, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(2-oxohydrazinyl)oxan-2-yl]butanoic acid is sourced from PubChem (CID 87989185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).