(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid

C10H10N4O6 — CID 101370134

IUPAC(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESC[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C10H10N4O6/c1-4(15)7(10(16)17)11-5-2-3-6(14(18)19)9-8(5)12-20-13-9/h2-4,7,11,15H,1H3,(H,16,17)/t4-,7+/m0/s1
InChIKeyQXEFPJJGXBBIHJ-MHTLYPKNSA-N
MW282.21 g/mol
LogP0.38
Rot. Bonds5

About (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid

(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (PubChem CID 101370134) has the molecular formula C10H10N4O6 and a molecular weight of 282.21 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
PubChem CID101370134
Molecular FormulaC10H10N4O6
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC Name(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESC[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C10H10N4O6/c1-4(15)7(10(16)17)11-5-2-3-6(14(18)19)9-8(5)12-20-13-9/h2-4,7,11,15H,1H3,(H,16,17)/t4-,7+/m0/s1
InChIKeyQXEFPJJGXBBIHJ-MHTLYPKNSA-N
XLogP0.38
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (CID 101370134) is (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The InChIKey is QXEFPJJGXBBIHJ-MHTLYPKNSA-N. The full InChI is InChI=1S/C10H10N4O6/c1-4(15)7(10(16)17)11-5-2-3-6(14(18)19)9-8(5)12-20-13-9/h2-4,7,11,15H,1H3,(H,16,17)/t4-,7+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid has a molecular weight of 282.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is sourced from PubChem (CID 101370134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).