2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C23H30FN3O6S — CID 66717468

IUPAC2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H30FN3O6S/c1-22(2,3)18(20(28)29)27(21(30)33-23(4,5)6)17-9-7-8-16(26-17)19(25)34(31,32)15-12-10-14(24)11-13-15/h7-13,18-19H,25H2,1-6H3,(H,28,29)
InChIKeyRFOQTOSFYUYPDC-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.89
Rot. Bonds6

About 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717468) has the molecular formula C23H30FN3O6S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717468
Molecular FormulaC23H30FN3O6S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H30FN3O6S/c1-22(2,3)18(20(28)29)27(21(30)33-23(4,5)6)17-9-7-8-16(26-17)19(25)34(31,32)15-12-10-14(24)11-13-15/h7-13,18-19H,25H2,1-6H3,(H,28,29)
InChIKeyRFOQTOSFYUYPDC-UHFFFAOYSA-N
XLogP3.89
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717468) is 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RFOQTOSFYUYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6S/c1-22(2,3)18(20(28)29)27(21(30)33-23(4,5)6)17-9-7-8-16(26-17)19(25)34(31,32)15-12-10-14(24)11-13-15/h7-13,18-19H,25H2,1-6H3,(H,28,29).
What are the key properties of 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 495.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[amino-(4-fluorophenyl)sulfonylmethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).