2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid

C20H26N2O6S — CID 26763236

IUPAC2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COCC(=O)O)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C20H26N2O6S/c1-9-11-4-5-20(3)6-12-16(10(2)15(20)17(11)28-18(9)26)22-19(29-12)21-13(23)7-27-8-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1
InChIKeyISMLNHDHMGVEJP-GIIYFWHKSA-N
MW422.50 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 26763236) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID26763236
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COCC(=O)O)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C20H26N2O6S/c1-9-11-4-5-20(3)6-12-16(10(2)15(20)17(11)28-18(9)26)22-19(29-12)21-13(23)7-27-8-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1
InChIKeyISMLNHDHMGVEJP-GIIYFWHKSA-N
XLogP2.44
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid (CID 26763236) is 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COCC(=O)O)nc3[C@@H](C)[C@H]21.
What is the InChIKey of 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is ISMLNHDHMGVEJP-GIIYFWHKSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-9-11-4-5-20(3)6-12-16(10(2)15(20)17(11)28-18(9)26)22-19(29-12)21-13(23)7-27-8-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1.
What are the key properties of 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 422.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 26763236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).