(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C21H30FN4O4P — CID 135365195

IUPAC(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCc1ncc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)n1C
InChIInChI=1S/C21H30FN4O4P/c1-15-24-12-19(25(15)2)18-11-17(22)6-5-16(18)13-26-9-10-31(29,30)21(14-26,20(27)28)7-3-4-8-23/h5-6,11-12H,3-4,7-10,13-14,23H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyMUKBNFMKTKDYIO-NRFANRHFSA-N
MW452.47 g/mol
LogP2.57
Rot. Bonds8

About (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365195) has the molecular formula C21H30FN4O4P and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365195
Molecular FormulaC21H30FN4O4P
Molecular Weight452.47 g/mol
Exact Mass452.20
IUPAC Name(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCc1ncc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)n1C
InChIInChI=1S/C21H30FN4O4P/c1-15-24-12-19(25(15)2)18-11-17(22)6-5-16(18)13-26-9-10-31(29,30)21(14-26,20(27)28)7-3-4-8-23/h5-6,11-12H,3-4,7-10,13-14,23H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyMUKBNFMKTKDYIO-NRFANRHFSA-N
XLogP2.57
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365195) is (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is Cc1ncc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)n1C.
What is the InChIKey of (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is MUKBNFMKTKDYIO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30FN4O4P/c1-15-24-12-19(25(15)2)18-11-17(22)6-5-16(18)13-26-9-10-31(29,30)21(14-26,20(27)28)7-3-4-8-23/h5-6,11-12H,3-4,7-10,13-14,23H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)-4-fluorophenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).