(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid

C25H22N2O6 — CID 155906158

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
SMILESO=C(N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O6/c28-24(29)23(14-11-16-9-12-17(13-10-16)27(31)32)26-25(30)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-15H2,(H,26,30)(H,28,29)/t23-/m1/s1
InChIKeyLNECVLOZWPLURT-HSZRJFAPSA-N
MW446.46 g/mol
LogP4.52
Rot. Bonds8

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid (PubChem CID 155906158) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
PubChem CID155906158
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
SMILESO=C(N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O6/c28-24(29)23(14-11-16-9-12-17(13-10-16)27(31)32)26-25(30)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-15H2,(H,26,30)(H,28,29)/t23-/m1/s1
InChIKeyLNECVLOZWPLURT-HSZRJFAPSA-N
XLogP4.52
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
CID 132577332
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid (CID 155906158) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid is O=C(N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid?
The InChIKey is LNECVLOZWPLURT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N2O6/c28-24(29)23(14-11-16-9-12-17(13-10-16)27(31)32)26-25(30)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-15H2,(H,26,30)(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid has a molecular weight of 446.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 155906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).