(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid

C22H20N4O6 — CID 146013137

IUPAC(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid
SMILESC[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O6/c1-13(25-11-10-23-21(25)26(30)31)19(20(27)28)24-22(29)32-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18-19H,12H2,1H3,(H,24,29)(H,27,28)/t13-,19-/m0/s1
InChIKeyIEQBNBPHPRUQAE-DJJJIMSYSA-N
MW436.42 g/mol
LogP3.34
Rot. Bonds7

About (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid (PubChem CID 146013137) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid
PubChem CID146013137
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid
SMILESC[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O6/c1-13(25-11-10-23-21(25)26(30)31)19(20(27)28)24-22(29)32-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18-19H,12H2,1H3,(H,24,29)(H,27,28)/t13-,19-/m0/s1
InChIKeyIEQBNBPHPRUQAE-DJJJIMSYSA-N
XLogP3.34
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylimidazol-1-yl)butanoic acid
CID 165496105
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
CID 146013808
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 170738211
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 176832271
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 166109625
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid?
The IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid (CID 146013137) is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid?
The canonical SMILES for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid is C[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)n1ccnc1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid?
The InChIKey is IEQBNBPHPRUQAE-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-13(25-11-10-23-21(25)26(30)31)19(20(27)28)24-22(29)32-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18-19H,12H2,1H3,(H,24,29)(H,27,28)/t13-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid?
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid has a molecular weight of 436.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid is sourced from PubChem (CID 146013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).