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

C21H31N4O4P — CID 137441749

IUPAC(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCc1ncc(-c2ccccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)n1C
InChIInChI=1S/C21H31N4O4P/c1-16-23-13-19(24(16)2)18-8-4-3-7-17(18)14-25-11-12-30(28,29)21(15-25,20(26)27)9-5-6-10-22/h3-4,7-8,13H,5-6,9-12,14-15,22H2,1-2H3,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyZTGWEXGSAKEIOF-NRFANRHFSA-N
MW434.48 g/mol
LogP2.43
Rot. Bonds8

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

(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 137441749) has the molecular formula C21H31N4O4P and a molecular weight of 434.48 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]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)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID137441749
Molecular FormulaC21H31N4O4P
Molecular Weight434.48 g/mol
Exact Mass434.21
IUPAC Name(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCc1ncc(-c2ccccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)n1C
InChIInChI=1S/C21H31N4O4P/c1-16-23-13-19(24(16)2)18-8-4-3-7-17(18)14-25-11-12-30(28,29)21(15-25,20(26)27)9-5-6-10-22/h3-4,7-8,13H,5-6,9-12,14-15,22H2,1-2H3,(H,26,27)(H,28,29)/t21-/m0/s1
InChIKeyZTGWEXGSAKEIOF-NRFANRHFSA-N
XLogP2.43
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.43
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)phenyl]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)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 137441749) is (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-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-[[2-(2,3-dimethylimidazol-4-yl)phenyl]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)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is Cc1ncc(-c2ccccc2CN2CCP(=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)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is ZTGWEXGSAKEIOF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N4O4P/c1-16-23-13-19(24(16)2)18-8-4-3-7-17(18)14-25-11-12-30(28,29)21(15-25,20(26)27)9-5-6-10-22/h3-4,7-8,13H,5-6,9-12,14-15,22H2,1-2H3,(H,26,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-(4-aminobutyl)-1-[[2-(2,3-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 434.48 g/mol, XLogP of 2.43, 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)phenyl]methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 137441749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).