(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C20H40N2O6P+ — CID 56619208

IUPAC(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCCCCCP(=O)(O)OC(CCCCN)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C20H39N2O6P/c1-3-4-5-6-7-10-16-29(26,27)28-18(13-8-9-14-21)19(23)22(20(24)25)15-11-12-17(22)2/h17-18H,3-16,21H2,1-2H3,(H-,24,25,26,27)/p+1/t17?,18?,22-/m0/s1
InChIKeyMGGPRNBAMJTBJW-IRZJEQJZSA-O
MW435.52 g/mol
LogP4.25
Rot. Bonds14

About (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56619208) has the molecular formula C20H40N2O6P+ and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56619208
Molecular FormulaC20H40N2O6P+
Molecular Weight435.52 g/mol
Exact Mass435.26
IUPAC Name(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCCCCCP(=O)(O)OC(CCCCN)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C20H39N2O6P/c1-3-4-5-6-7-10-16-29(26,27)28-18(13-8-9-14-21)19(23)22(20(24)25)15-11-12-17(22)2/h17-18H,3-16,21H2,1-2H3,(H-,24,25,26,27)/p+1/t17?,18?,22-/m0/s1
InChIKeyMGGPRNBAMJTBJW-IRZJEQJZSA-O
XLogP4.25
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.25
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'}

Analyze (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-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

Related Compounds

(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57311200
(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57228912
(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid
CID 88609794
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 66741945
4-aminobutyl(butan-2-yloxy)phosphinic acid;oxalic acid
CID 87765641
hexan-1-amine;phosphoric acid
CID 173003303
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
cyclohexyloxy(dodecyl)phosphinic acid
CID 174792280
cyclopropanecarboxylic acid;decan-1-amine
CID 157428816
6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592152
2-cyclopentyltridecanoic acid
CID 22665117

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56619208) is (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCCCCCCP(=O)(O)OC(CCCCN)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MGGPRNBAMJTBJW-IRZJEQJZSA-O. The full InChI is InChI=1S/C20H39N2O6P/c1-3-4-5-6-7-10-16-29(26,27)28-18(13-8-9-14-21)19(23)22(20(24)25)15-11-12-17(22)2/h17-18H,3-16,21H2,1-2H3,(H-,24,25,26,27)/p+1/t17?,18?,22-/m0/s1.
What are the key properties of (1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 4.25, 14 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-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56619208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).