(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid

C20H38NO10P — CID 172994708

IUPAC(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C20H38NO10P/c1-3-5-7-9-11-18(22)28-13-16(31-19(23)12-10-8-6-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h16-17H,3-15,21H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyDEYVZBHHZQDSMS-SJORKVTESA-N
MW483.50 g/mol
LogP2.93
Rot. Bonds20

About (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 172994708) has the molecular formula C20H38NO10P and a molecular weight of 483.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID172994708
Molecular FormulaC20H38NO10P
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C20H38NO10P/c1-3-5-7-9-11-18(22)28-13-16(31-19(23)12-10-8-6-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h16-17H,3-15,21H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyDEYVZBHHZQDSMS-SJORKVTESA-N
XLogP2.93
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.93
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-[[(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
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
(2R)-2-amino-3-[hydroxy-[(2S)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134742426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 172994708) is (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is DEYVZBHHZQDSMS-SJORKVTESA-N. The full InChI is InChI=1S/C20H38NO10P/c1-3-5-7-9-11-18(22)28-13-16(31-19(23)12-10-8-6-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h16-17H,3-15,21H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 483.50 g/mol, XLogP of 2.93, 20 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-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 172994708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).