(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H90NO10P — CID 87081911

IUPAC(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H90NO10P/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-44(48)54-31-42(32-55-58(52,53)56-33-43(47)46(50)51)57-45(49)30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h34-43H,11-33,47H2,1-10H3,(H,50,51)(H,52,53)/t36?,37?,38?,39?,40?,41?,42-,43+/m1/s1
InChIKeyIIXIIBIZLZWEBO-VBDDYPLXSA-N
MW848.20 g/mol
LogP11.92
Rot. Bonds38

About (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 87081911) has the molecular formula C46H90NO10P and a molecular weight of 848.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID87081911
Molecular FormulaC46H90NO10P
Molecular Weight848.20 g/mol
Exact Mass847.63
IUPAC Name(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H90NO10P/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-44(48)54-31-42(32-55-58(52,53)56-33-43(47)46(50)51)57-45(49)30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h34-43H,11-33,47H2,1-10H3,(H,50,51)(H,52,53)/t36?,37?,38?,39?,40?,41?,42-,43+/m1/s1
InChIKeyIIXIIBIZLZWEBO-VBDDYPLXSA-N
XLogP11.92
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.20
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
(2S)-2-amino-3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 72734314
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 75958187
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351
(2R)-2-amino-3-[hydroxy-[(2S)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134742426
(2S)-2-amino-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 158815474
2-amino-3-[(2-heptacosanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138245158
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134770461
2-amino-3-[(2-hexacosanoyloxy-3-tetracosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133038478
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925353
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 87081911) is (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is IIXIIBIZLZWEBO-VBDDYPLXSA-N. The full InChI is InChI=1S/C46H90NO10P/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-44(48)54-31-42(32-55-58(52,53)56-33-43(47)46(50)51)57-45(49)30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h34-43H,11-33,47H2,1-10H3,(H,50,51)(H,52,53)/t36?,37?,38?,39?,40?,41?,42-,43+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 848.20 g/mol, XLogP of 11.92, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 87081911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).