(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C20H26FN4O4P — CID 140836367

IUPAC(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cncnc2)CCP1(=O)O
InChIInChI=1S/C20H26FN4O4P/c21-17-4-3-15(18(9-17)16-10-23-14-24-11-16)12-25-7-8-30(28,29)20(13-25,19(26)27)5-1-2-6-22/h3-4,9-11,14H,1-2,5-8,12-13,22H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyOMPACBMICGZNQY-FQEVSTJZSA-N
MW436.42 g/mol
LogP2.32
Rot. Bonds8

About (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 140836367) has the molecular formula C20H26FN4O4P and a molecular weight of 436.42 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID140836367
Molecular FormulaC20H26FN4O4P
Molecular Weight436.42 g/mol
Exact Mass436.17
IUPAC Name(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cncnc2)CCP1(=O)O
InChIInChI=1S/C20H26FN4O4P/c21-17-4-3-15(18(9-17)16-10-23-14-24-11-16)12-25-7-8-30(28,29)20(13-25,19(26)27)5-1-2-6-22/h3-4,9-11,14H,1-2,5-8,12-13,22H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyOMPACBMICGZNQY-FQEVSTJZSA-N
XLogP2.32
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.32
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-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 140836367) is (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)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-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cncnc2)CCP1(=O)O.
What is the InChIKey of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is OMPACBMICGZNQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN4O4P/c21-17-4-3-15(18(9-17)16-10-23-14-24-11-16)12-25-7-8-30(28,29)20(13-25,19(26)27)5-1-2-6-22/h3-4,9-11,14H,1-2,5-8,12-13,22H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 2.32, 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-pyrimidin-5-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 140836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).