(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid

C18H30NO6P — CID 54439907

IUPAC(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N[C@@H](CP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H30NO6P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-17(20)19-16(18(21)22)12-26(23,24)25/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,23,24,25)/t16-/m0/s1
InChIKeyWNJLAHFABBCSSD-INIZCTEOSA-N
MW387.41 g/mol
LogP3.15
Rot. Bonds11

About (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid

(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid (PubChem CID 54439907) has the molecular formula C18H30NO6P and a molecular weight of 387.41 g/mol. Its IUPAC name is (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
PubChem CID54439907
Molecular FormulaC18H30NO6P
Molecular Weight387.41 g/mol
Exact Mass387.18
IUPAC Name(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N[C@@H](CP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H30NO6P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-17(20)19-16(18(21)22)12-26(23,24)25/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,23,24,25)/t16-/m0/s1
InChIKeyWNJLAHFABBCSSD-INIZCTEOSA-N
XLogP3.15
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]butanedioic acid
CID 10473146
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide
CID 57031108
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
CID 87295539
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid?
The IUPAC name of (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid (CID 54439907) is (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid?
The canonical SMILES for (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CC(=O)N[C@@H](CP(=O)(O)O)C(=O)O.
What is the InChIKey of (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid?
The InChIKey is WNJLAHFABBCSSD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30NO6P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-17(20)19-16(18(21)22)12-26(23,24)25/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,23,24,25)/t16-/m0/s1.
What are the key properties of (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid?
(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid has a molecular weight of 387.41 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid is sourced from PubChem (CID 54439907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).