(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C22H36NO10P — CID 71042485

IUPAC(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCC(C)Oc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C22H36NO10P/c1-3-4-5-8-16(2)33-20-10-7-6-9-17(20)11-12-21(25)30-13-18(24)14-31-34(28,29)32-15-19(23)22(26)27/h6-7,9-10,16,18-19,24H,3-5,8,11-15,23H2,1-2H3,(H,26,27)(H,28,29)/t16?,18-,19+/m1/s1
InChIKeyWEELNWLCLLWXPI-VITQDTLGSA-N
MW505.50 g/mol
LogP2.42
Rot. Bonds18

About (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 71042485) has the molecular formula C22H36NO10P and a molecular weight of 505.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID71042485
Molecular FormulaC22H36NO10P
Molecular Weight505.50 g/mol
Exact Mass505.21
IUPAC Name(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCC(C)Oc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C22H36NO10P/c1-3-4-5-8-16(2)33-20-10-7-6-9-17(20)11-12-21(25)30-13-18(24)14-31-34(28,29)32-15-19(23)22(26)27/h6-7,9-10,16,18-19,24H,3-5,8,11-15,23H2,1-2H3,(H,26,27)(H,28,29)/t16?,18-,19+/m1/s1
InChIKeyWEELNWLCLLWXPI-VITQDTLGSA-N
XLogP2.42
TPSA174.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 133108923
CID 133108923
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
CID 130236152
2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138149718
(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
CID 78319667
2-amino-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138221280
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138190403
2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138246624
2-amino-3-[(2-henicosanoyloxy-3-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958955
(2S)-2-amino-3-[hydroxy-[(2S)-2-tricosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134767655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 71042485) is (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCC(C)Oc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is WEELNWLCLLWXPI-VITQDTLGSA-N. The full InChI is InChI=1S/C22H36NO10P/c1-3-4-5-8-16(2)33-20-10-7-6-9-17(20)11-12-21(25)30-13-18(24)14-31-34(28,29)32-15-19(23)22(26)27/h6-7,9-10,16,18-19,24H,3-5,8,11-15,23H2,1-2H3,(H,26,27)(H,28,29)/t16?,18-,19+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 505.50 g/mol, XLogP of 2.42, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 71042485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).