(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid

C25H22FNO4 — CID 56923916

IUPAC(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
SMILESNC(Cc1ccc(F)cc1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1
InChIKeyRQJXKEPGPPGWMZ-WCSIJFPASA-N
MW419.45 g/mol
LogP3.75
Rot. Bonds7

About (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid

(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid (PubChem CID 56923916) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
PubChem CID56923916
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
SMILESNC(Cc1ccc(F)cc1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1
InChIKeyRQJXKEPGPPGWMZ-WCSIJFPASA-N
XLogP3.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)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

3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2R)-2-[amino-(3-fluorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57364192
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350303

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid?
The IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid (CID 56923916) is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid?
The canonical SMILES for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid is NC(Cc1ccc(F)cc1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid?
The InChIKey is RQJXKEPGPPGWMZ-WCSIJFPASA-N. The full InChI is InChI=1S/C25H22FNO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1.
What are the key properties of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid?
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid has a molecular weight of 419.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 56923916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).