(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid

C21H35NO5S — CID 134568555

IUPAC(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid
SMILESCC(C)=CCCC(C)C(C)CC/C(C)=C/CSC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C21H35NO5S/c1-14(2)7-6-8-16(4)17(5)10-9-15(3)11-12-28-13-18(20(24)25)22-19(23)21(26)27/h7,11,16-18H,6,8-10,12-13H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)/b15-11+/t16?,17?,18-/m0/s1
InChIKeyHZDRNWWWVOHKIA-WHTPCVDLSA-N
MW413.58 g/mol
LogP4.12
Rot. Bonds13

About (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid

(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid (PubChem CID 134568555) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid
PubChem CID134568555
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid
SMILESCC(C)=CCCC(C)C(C)CC/C(C)=C/CSC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C21H35NO5S/c1-14(2)7-6-8-16(4)17(5)10-9-15(3)11-12-28-13-18(20(24)25)22-19(23)21(26)27/h7,11,16-18H,6,8-10,12-13H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)/b15-11+/t16?,17?,18-/m0/s1
InChIKeyHZDRNWWWVOHKIA-WHTPCVDLSA-N
XLogP4.12
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid (CID 134568555) is (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid is CC(C)=CCCC(C)C(C)CC/C(C)=C/CSC[C@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid?
The InChIKey is HZDRNWWWVOHKIA-WHTPCVDLSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-14(2)7-6-8-16(4)17(5)10-9-15(3)11-12-28-13-18(20(24)25)22-19(23)21(26)27/h7,11,16-18H,6,8-10,12-13H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)/b15-11+/t16?,17?,18-/m0/s1.
What are the key properties of (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid?
(2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid has a molecular weight of 413.58 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(oxaloamino)-3-[(2E)-3,6,7,11-tetramethyldodeca-2,10-dienyl]sulfanylpropanoic acid is sourced from PubChem (CID 134568555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).