(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid

C23H22N4O6 — CID 170738211

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESO=C(N[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22N4O6/c28-21(29)20(10-5-12-26-13-11-24-22(26)27(31)32)25-23(30)33-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11,13,19-20H,5,10,12,14H2,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyNOQZQHORRHKIHD-FQEVSTJZSA-N
MW450.45 g/mol
LogP3.56
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid (PubChem CID 170738211) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
PubChem CID170738211
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESO=C(N[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22N4O6/c28-21(29)20(10-5-12-26-13-11-24-22(26)27(31)32)25-23(30)33-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11,13,19-20H,5,10,12,14H2,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyNOQZQHORRHKIHD-FQEVSTJZSA-N
XLogP3.56
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.56
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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
CID 146013808
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid
CID 146013137
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
CID 118936218
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid (CID 170738211) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid is O=C(N[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid?
The InChIKey is NOQZQHORRHKIHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O6/c28-21(29)20(10-5-12-26-13-11-24-22(26)27(31)32)25-23(30)33-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11,13,19-20H,5,10,12,14H2,(H,25,30)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid has a molecular weight of 450.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 170738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).