4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid

C26H48NO12P — CID 134812399

IUPAC4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/t21-,22+/m1/s1
InChIKeyNVHKBSKYGPFWOE-YADHBBJMSA-N
MW597.64 g/mol
LogP4.33
Rot. Bonds27

About 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid

4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 134812399) has the molecular formula C26H48NO12P and a molecular weight of 597.64 g/mol. Its IUPAC name is 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID134812399
Molecular FormulaC26H48NO12P
Molecular Weight597.64 g/mol
Exact Mass597.29
IUPAC Name4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/t21-,22+/m1/s1
InChIKeyNVHKBSKYGPFWOE-YADHBBJMSA-N
XLogP4.33
TPSA208.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202
(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
(2R)-2-amino-3-[hydroxy-[(2S)-3-icosanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134744605
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925634
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 172994708
2-amino-3-[(3-decanoyloxy-2-docosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036477
2-amino-3-[(3-dodecanoyloxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958101
2-amino-3-[(2-decanoyloxy-3-nonanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138147501
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid (CID 134812399) is 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is NVHKBSKYGPFWOE-YADHBBJMSA-N. The full InChI is InChI=1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/t21-,22+/m1/s1.
What are the key properties of 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid?
4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 597.64 g/mol, XLogP of 4.33, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 134812399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).