(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C22H35FN2O6P+ — CID 56622198

IUPAC(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1CCC[N@@+]1(C(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc1ccc(F)cc1
InChIInChI=1S/C22H34FN2O6P/c1-17-7-6-15-25(17,22(27)28)21(26)20(9-2-4-14-24)31-32(29,30)16-5-3-8-18-10-12-19(23)13-11-18/h10-13,17,20H,2-9,14-16,24H2,1H3,(H-,27,28,29,30)/p+1/t17?,20?,25-/m0/s1
InChIKeyFNZRYHPESYSBSN-ZPZJFZDTSA-O
MW473.50 g/mol
LogP4.05
Rot. Bonds12

About (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56622198) has the molecular formula C22H35FN2O6P+ and a molecular weight of 473.50 g/mol. Its IUPAC name is (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56622198
Molecular FormulaC22H35FN2O6P+
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1CCC[N@@+]1(C(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc1ccc(F)cc1
InChIInChI=1S/C22H34FN2O6P/c1-17-7-6-15-25(17,22(27)28)21(26)20(9-2-4-14-24)31-32(29,30)16-5-3-8-18-10-12-19(23)13-11-18/h10-13,17,20H,2-9,14-16,24H2,1H3,(H-,27,28,29,30)/p+1/t17?,20?,25-/m0/s1
InChIKeyFNZRYHPESYSBSN-ZPZJFZDTSA-O
XLogP4.05
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56619208
(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57311200
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
CID 14630782
(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
CID 14630815
(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
CID 57049852
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid;(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 87428269
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
CID 57189038
(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56617842
dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 102504463

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56622198) is (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC1CCC[N@@+]1(C(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc1ccc(F)cc1.
What is the InChIKey of (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FNZRYHPESYSBSN-ZPZJFZDTSA-O. The full InChI is InChI=1S/C22H34FN2O6P/c1-17-7-6-15-25(17,22(27)28)21(26)20(9-2-4-14-24)31-32(29,30)16-5-3-8-18-10-12-19(23)13-11-18/h10-13,17,20H,2-9,14-16,24H2,1H3,(H-,27,28,29,30)/p+1/t17?,20?,25-/m0/s1.
What are the key properties of (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56622198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).