(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid

C19H39N2O6P — CID 88609794

IUPAC(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCP(=O)(O)OC(CCCCN)C(O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H39N2O6P/c1-2-3-4-5-6-9-15-28(25,26)27-17(12-7-8-13-20)18(22)21-14-10-11-16(21)19(23)24/h16-18,22H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17?,18?/m0/s1
InChIKeyVKLXTYPWYBOBKJ-AOCRQIFASA-N
MW422.50 g/mol
LogP2.91
Rot. Bonds16

About (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid (PubChem CID 88609794) has the molecular formula C19H39N2O6P and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid
PubChem CID88609794
Molecular FormulaC19H39N2O6P
Molecular Weight422.50 g/mol
Exact Mass422.25
IUPAC Name(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCP(=O)(O)OC(CCCCN)C(O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H39N2O6P/c1-2-3-4-5-6-9-15-28(25,26)27-17(12-7-8-13-20)18(22)21-14-10-11-16(21)19(23)24/h16-18,22H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17?,18?/m0/s1
InChIKeyVKLXTYPWYBOBKJ-AOCRQIFASA-N
XLogP2.91
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-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

1-octan-2-ylpyrrolidine-2-carboxylic acid
CID 65056476
(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56619208
(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14551312
4-aminobutyl(butan-2-yloxy)phosphinic acid;oxalic acid
CID 87765641
(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617880
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54257277
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid (CID 88609794) is (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid is CCCCCCCCP(=O)(O)OC(CCCCN)C(O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VKLXTYPWYBOBKJ-AOCRQIFASA-N. The full InChI is InChI=1S/C19H39N2O6P/c1-2-3-4-5-6-9-15-28(25,26)27-17(12-7-8-13-20)18(22)21-14-10-11-16(21)19(23)24/h16-18,22H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17?,18?/m0/s1.
What are the key properties of (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 2.91, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-amino-1-hydroxy-2-[hydroxy(octyl)phosphoryl]oxyhexyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).