(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid

C19H23N3O6S — CID 68886387

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](C(=O)O)C1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15/h4-9,14H,10-12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyYLICBFNXZFQXPG-AWEZNQCLSA-N
MW421.48 g/mol
LogP1.93
Rot. Bonds3

About (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid (PubChem CID 68886387) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
PubChem CID68886387
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](C(=O)O)C1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15/h4-9,14H,10-12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyYLICBFNXZFQXPG-AWEZNQCLSA-N
XLogP1.93
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid (CID 68886387) is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is YLICBFNXZFQXPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-19(2,3)28-18(25)21-10-11-22(14(12-21)17(23)24)29(26,27)15-8-4-6-13-7-5-9-20-16(13)15/h4-9,14H,10-12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid?
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 68886387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).