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

C20H28FN4O4P — CID 135365200

IUPAC(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
InChIInChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyZBWZIBATIOSFOY-FQEVSTJZSA-N
MW438.44 g/mol
LogP2.26
Rot. Bonds8

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

(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365200) has the molecular formula C20H28FN4O4P and a molecular weight of 438.44 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365200
Molecular FormulaC20H28FN4O4P
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
InChIInChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyZBWZIBATIOSFOY-FQEVSTJZSA-N
XLogP2.26
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.26
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'}

Analyze (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365200) is (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1.
What is the InChIKey of (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is ZBWZIBATIOSFOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 2.26, 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-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).