2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid

C21H22FN3O4S — CID 67320153

IUPAC2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c2n(c3ncccc13)C[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H22FN3O4S/c1-13(21(26)27)19-17-4-3-11-23-20(17)25-12-15(7-10-18(19)25)24(2)30(28,29)16-8-5-14(22)6-9-16/h3-6,8-9,11,13,15H,7,10,12H2,1-2H3,(H,26,27)/t13?,15-/m1/s1
InChIKeyOVKQKSMMQZBCRP-AWKYBWMHSA-N
MW431.49 g/mol
LogP3.00
Rot. Bonds5

About 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid (PubChem CID 67320153) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid
PubChem CID67320153
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c2n(c3ncccc13)C[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H22FN3O4S/c1-13(21(26)27)19-17-4-3-11-23-20(17)25-12-15(7-10-18(19)25)24(2)30(28,29)16-8-5-14(22)6-9-16/h3-6,8-9,11,13,15H,7,10,12H2,1-2H3,(H,26,27)/t13?,15-/m1/s1
InChIKeyOVKQKSMMQZBCRP-AWKYBWMHSA-N
XLogP3.00
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid?
The IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid (CID 67320153) is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid.
What is the SMILES notation for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid?
The canonical SMILES for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid is CC(C(=O)O)c1c2n(c3ncccc13)C[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid?
The InChIKey is OVKQKSMMQZBCRP-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-13(21(26)27)19-17-4-3-11-23-20(17)25-12-15(7-10-18(19)25)24(2)30(28,29)16-8-5-14(22)6-9-16/h3-6,8-9,11,13,15H,7,10,12H2,1-2H3,(H,26,27)/t13?,15-/m1/s1.
What are the key properties of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid?
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid is sourced from PubChem (CID 67320153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).