(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid

C21H33N3O6S — CID 70890671

IUPAC(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N[C@H](C(=O)O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O6S/c1-20(2,3)17(18(25)26)22-15-7-9-16(10-8-15)31(28,29)24-13-11-23(12-14-24)19(27)30-21(4,5)6/h7-10,17,22H,11-14H2,1-6H3,(H,25,26)/t17-/m1/s1
InChIKeyIKTVJARMSKVHPY-QGZVFWFLSA-N
MW455.58 g/mol
LogP2.84
Rot. Bonds5

About (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid

(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid (PubChem CID 70890671) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
PubChem CID70890671
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC Name(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N[C@H](C(=O)O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O6S/c1-20(2,3)17(18(25)26)22-15-7-9-16(10-8-15)31(28,29)24-13-11-23(12-14-24)19(27)30-21(4,5)6/h7-10,17,22H,11-14H2,1-6H3,(H,25,26)/t17-/m1/s1
InChIKeyIKTVJARMSKVHPY-QGZVFWFLSA-N
XLogP2.84
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid with MolForge

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Related Compounds

tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954505
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612
tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 171778480
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid (CID 70890671) is (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N[C@H](C(=O)O)C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid?
The InChIKey is IKTVJARMSKVHPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-20(2,3)17(18(25)26)22-15-7-9-16(10-8-15)31(28,29)24-13-11-23(12-14-24)19(27)30-21(4,5)6/h7-10,17,22H,11-14H2,1-6H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid?
(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid has a molecular weight of 455.58 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid is sourced from PubChem (CID 70890671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).