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

C21H18N4O6 — CID 146013808

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H18N4O6/c26-19(27)18(11-24-10-9-22-20(24)25(29)30)23-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-10,17-18H,11-12H2,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyZGOUHFXAOVRQCM-SFHVURJKSA-N
MW422.40 g/mol
LogP2.78
Rot. Bonds7

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid (PubChem CID 146013808) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
PubChem CID146013808
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H18N4O6/c26-19(27)18(11-24-10-9-22-20(24)25(29)30)23-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-10,17-18H,11-12H2,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyZGOUHFXAOVRQCM-SFHVURJKSA-N
XLogP2.78
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.78
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)-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 170738211
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)butanoic acid
CID 146013137
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-imidazol-1-ylpropanoic acid
CID 91872875
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
[4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azanide;nitric acid;yttrium
CID 58164976
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid (CID 146013808) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid is O=C(N[C@@H](Cn1ccnc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid?
The InChIKey is ZGOUHFXAOVRQCM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-19(27)18(11-24-10-9-22-20(24)25(29)30)23-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-10,17-18H,11-12H2,(H,23,28)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid has a molecular weight of 422.40 g/mol, XLogP of 2.78, 7 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)-3-(2-nitroimidazol-1-yl)propanoic acid is sourced from PubChem (CID 146013808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).