(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

C32H54NO10P — CID 78319631

IUPAC(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C32H54NO10P/c1-5-6-7-8-9-10-11-12-13-19-40-27-16-15-25(32(2,3)4)21-24(27)14-17-30(34)42-29-23-39-20-18-28(29)43-44(37,38)41-22-26(33)31(35)36/h15-16,21,26,28-29H,5-14,17-20,22-23,33H2,1-4H3,(H,35,36)(H,37,38)/t26-,28+,29+/m0/s1
InChIKeyYDTYLHXVFBHRIK-WIIGKZCBSA-N
MW643.76 g/mol
LogP6.07
Rot. Bonds21

About (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 78319631) has the molecular formula C32H54NO10P and a molecular weight of 643.76 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
PubChem CID78319631
Molecular FormulaC32H54NO10P
Molecular Weight643.76 g/mol
Exact Mass643.35
IUPAC Name(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C32H54NO10P/c1-5-6-7-8-9-10-11-12-13-19-40-27-16-15-25(32(2,3)4)21-24(27)14-17-30(34)42-29-23-39-20-18-28(29)43-44(37,38)41-22-26(33)31(35)36/h15-16,21,26,28-29H,5-14,17-20,22-23,33H2,1-4H3,(H,35,36)(H,37,38)/t26-,28+,29+/m0/s1
InChIKeyYDTYLHXVFBHRIK-WIIGKZCBSA-N
XLogP6.07
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 56.07
H-Bond Donors ≤ 53
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

(2S)-2-amino-3-[hydroxy-[(3R,4R)-3-[3-(2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxyphosphoryl]oxypropanoic acid
CID 78319667
(2S)-2-amino-3-[hydroxy-[[4-[3-(2-undecoxyphenyl)propanoyloxy]phenyl]methoxy]phosphoryl]oxypropanoic acid
CID 130236152
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-[(3-hexacosoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165320184
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165297342
2-amino-3-[hydroxy-(3-tetradecoxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165280058
2-amino-3-[(2-decanoyloxy-3-tetradecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165243652
2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165324221
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52926111
2-amino-3-[(2-decanoyloxy-3-hexacosoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165227427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid (CID 78319631) is (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCOc1ccc(C(C)(C)C)cc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is YDTYLHXVFBHRIK-WIIGKZCBSA-N. The full InChI is InChI=1S/C32H54NO10P/c1-5-6-7-8-9-10-11-12-13-19-40-27-16-15-25(32(2,3)4)21-24(27)14-17-30(34)42-29-23-39-20-18-28(29)43-44(37,38)41-22-26(33)31(35)36/h15-16,21,26,28-29H,5-14,17-20,22-23,33H2,1-4H3,(H,35,36)(H,37,38)/t26-,28+,29+/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 643.76 g/mol, XLogP of 6.07, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(3R,4R)-3-[3-(5-tert-butyl-2-undecoxyphenyl)propanoyloxy]oxan-4-yl]oxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 78319631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).