(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid

C30H44NO9P — CID 130236152

IUPAC(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCOc1ccccc1CCC(=O)Oc1ccc(COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C30H44NO9P/c1-2-3-4-5-6-7-8-9-12-21-37-28-14-11-10-13-25(28)17-20-29(32)40-26-18-15-24(16-19-26)22-38-41(35,36)39-23-27(31)30(33)34/h10-11,13-16,18-19,27H,2-9,12,17,20-23,31H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeySLKURQOGYJTYJD-MHZLTWQESA-N
MW593.65 g/mol
LogP6.18
Rot. Bonds22

About (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid (PubChem CID 130236152) has the molecular formula C30H44NO9P and a molecular weight of 593.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
PubChem CID130236152
Molecular FormulaC30H44NO9P
Molecular Weight593.65 g/mol
Exact Mass593.28
IUPAC Name(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCOc1ccccc1CCC(=O)Oc1ccc(COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C30H44NO9P/c1-2-3-4-5-6-7-8-9-12-21-37-28-14-11-10-13-25(28)17-20-29(32)40-26-18-15-24(16-19-26)22-38-41(35,36)39-23-27(31)30(33)34/h10-11,13-16,18-19,27H,2-9,12,17,20-23,31H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeySLKURQOGYJTYJD-MHZLTWQESA-N
XLogP6.18
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
CID 78319667
(2S)-2-amino-3-[[(2R)-3-[3-(2-heptan-2-yloxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 71042485
(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 78319631
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130260122
2-amino-3-[(2-decanoyloxy-3-hexacosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165227427
2-amino-3-[hydroxy-(2-nonadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxypropanoic acid
CID 165202439
2-amino-3-[hydroxy-(2-tetradecanoyloxy-3-tetradecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165293648
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165181627
2-amino-3-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165271039
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid (CID 130236152) is (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCOc1ccccc1CCC(=O)Oc1ccc(COP(=O)(O)OC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid?
The InChIKey is SLKURQOGYJTYJD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H44NO9P/c1-2-3-4-5-6-7-8-9-12-21-37-28-14-11-10-13-25(28)17-20-29(32)40-26-18-15-24(16-19-26)22-38-41(35,36)39-23-27(31)30(33)34/h10-11,13-16,18-19,27H,2-9,12,17,20-23,31H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid has a molecular weight of 593.65 g/mol, XLogP of 6.18, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 130236152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).