(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid

C31H52NO9P — CID 118584208

IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C31H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(33)39-25-28(24-38-23-27-20-17-16-18-21-27)41-42(36,37)40-26-29(32)31(34)35/h9-10,16-18,20-21,28-29H,2-8,11-15,19,22-26,32H2,1H3,(H,34,35)(H,36,37)/b10-9-/t28-,29+/m1/s1
InChIKeyCLPCIRZHATVKCL-BDZCPYMJSA-N
MW613.73 g/mol
LogP6.70
Rot. Bonds27

About (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid (PubChem CID 118584208) has the molecular formula C31H52NO9P and a molecular weight of 613.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid
PubChem CID118584208
Molecular FormulaC31H52NO9P
Molecular Weight613.73 g/mol
Exact Mass613.34
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C31H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(33)39-25-28(24-38-23-27-20-17-16-18-21-27)41-42(36,37)40-26-29(32)31(34)35/h9-10,16-18,20-21,28-29H,2-8,11-15,19,22-26,32H2,1H3,(H,34,35)(H,36,37)/b10-9-/t28-,29+/m1/s1
InChIKeyCLPCIRZHATVKCL-BDZCPYMJSA-N
XLogP6.70
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid (CID 118584208) is (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid?
The InChIKey is CLPCIRZHATVKCL-BDZCPYMJSA-N. The full InChI is InChI=1S/C31H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(33)39-25-28(24-38-23-27-20-17-16-18-21-27)41-42(36,37)40-26-29(32)31(34)35/h9-10,16-18,20-21,28-29H,2-8,11-15,19,22-26,32H2,1H3,(H,34,35)(H,36,37)/b10-9-/t28-,29+/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 613.73 g/mol, XLogP of 6.70, 27 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-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 118584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).