2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid

C25H22N2O6 — CID 171702971

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
SMILESO=C(NC(CCc1cccc([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O6/c28-24(29)23(13-12-16-6-5-7-17(14-16)27(31)32)26-25(30)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,26,30)(H,28,29)
InChIKeyMFCMYTBYCDHVQI-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.52
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid (PubChem CID 171702971) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
PubChem CID171702971
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
SMILESO=C(NC(CCc1cccc([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O6/c28-24(29)23(13-12-16-6-5-7-17(14-16)27(31)32)26-25(30)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,26,30)(H,28,29)
InChIKeyMFCMYTBYCDHVQI-UHFFFAOYSA-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'}

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 154726576
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
CID 154726742
CID 155889976
CID 155889976
CID 155890095
CID 155890095
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid (CID 171702971) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid is O=C(NC(CCc1cccc([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid?
The InChIKey is MFCMYTBYCDHVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c28-24(29)23(13-12-16-6-5-7-17(14-16)27(31)32)26-25(30)33-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,26,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid is sourced from PubChem (CID 171702971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).