(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid

C26H40NO7P — CID 54418065

IUPAC(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C26H40NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(2)34-35(31,32)33/h11-23,25H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H2,31,32,33)/t23-,25+/m1/s1
InChIKeyVYVMCADUAWICHJ-NOZRDPDXSA-N
MW509.58 g/mol
LogP5.53
Rot. Bonds19

About (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid

(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid (PubChem CID 54418065) has the molecular formula C26H40NO7P and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid
PubChem CID54418065
Molecular FormulaC26H40NO7P
Molecular Weight509.58 g/mol
Exact Mass509.25
IUPAC Name(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C26H40NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(2)34-35(31,32)33/h11-23,25H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H2,31,32,33)/t23-,25+/m1/s1
InChIKeyVYVMCADUAWICHJ-NOZRDPDXSA-N
XLogP5.53
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
CID 54001137
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxypropanoic acid
CID 54296346
(2S,3R)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-3-phosphonooxybutanoic acid
CID 9804242
(2S,3R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid
CID 9805220
(2S,3R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phosphonooxybutanoic acid
CID 9957028
2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074395
(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074396
(2S)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074397
3-hydroxy-2-[[(2E,4E,6E,8E)-tetradeca-2,4,6,8-tetraenoyl]amino]butanoic acid
CID 19905223
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid
CID 22451213
(2S,3R)-2-(icosa-5,8,11,14-tetraenoylamino)-3-phosphonooxybutanoic acid
CID 53793976
(2S)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)propanoic acid
CID 53847786

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid?
The IUPAC name of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid (CID 54418065) is (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid?
The InChIKey is VYVMCADUAWICHJ-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H40NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(2)34-35(31,32)33/h11-23,25H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H2,31,32,33)/t23-,25+/m1/s1.
What are the key properties of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid?
(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid has a molecular weight of 509.58 g/mol, XLogP of 5.53, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-phosphonooxybutanoic acid is sourced from PubChem (CID 54418065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).