(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid

C20H26N2O6S — CID 89373332

IUPAC(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
SMILESC=C/C(=C\C=C(/C)S(=O)(=O)N(Cc1cccnc1)[C@@H](C(=O)O)C(C)C)C(=O)OC
InChIInChI=1S/C20H26N2O6S/c1-6-17(20(25)28-5)10-9-15(4)29(26,27)22(18(14(2)3)19(23)24)13-16-8-7-11-21-12-16/h6-12,14,18H,1,13H2,2-5H3,(H,23,24)/b15-9+,17-10+/t18-/m1/s1
InChIKeyHELQTDHKGVOBST-BXXNBLRLSA-N
MW422.50 g/mol
LogP2.51
Rot. Bonds10

About (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid

(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid (PubChem CID 89373332) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
PubChem CID89373332
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
SMILESC=C/C(=C\C=C(/C)S(=O)(=O)N(Cc1cccnc1)[C@@H](C(=O)O)C(C)C)C(=O)OC
InChIInChI=1S/C20H26N2O6S/c1-6-17(20(25)28-5)10-9-15(4)29(26,27)22(18(14(2)3)19(23)24)13-16-8-7-11-21-12-16/h6-12,14,18H,1,13H2,2-5H3,(H,23,24)/b15-9+,17-10+/t18-/m1/s1
InChIKeyHELQTDHKGVOBST-BXXNBLRLSA-N
XLogP2.51
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid (CID 89373332) is (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid is C=C/C(=C\C=C(/C)S(=O)(=O)N(Cc1cccnc1)[C@@H](C(=O)O)C(C)C)C(=O)OC.
What is the InChIKey of (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The InChIKey is HELQTDHKGVOBST-BXXNBLRLSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-6-17(20(25)28-5)10-9-15(4)29(26,27)22(18(14(2)3)19(23)24)13-16-8-7-11-21-12-16/h6-12,14,18H,1,13H2,2-5H3,(H,23,24)/b15-9+,17-10+/t18-/m1/s1.
What are the key properties of (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
(2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid has a molecular weight of 422.50 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2E,4E)-5-methoxycarbonylhepta-2,4,6-trien-2-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 89373332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).