(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C18H26N2O7S — CID 97168230

IUPAC(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCOc1ccc(CS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O7S/c1-18(2,3)27-17(23)19-9-10-20(15(11-19)16(21)22)28(24,25)12-13-5-7-14(26-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyYPOGHRBLGPOUBO-HNNXBMFYSA-N
MW414.48 g/mol
LogP1.53
Rot. Bonds5

About (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 97168230) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID97168230
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCOc1ccc(CS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O7S/c1-18(2,3)27-17(23)19-9-10-20(15(11-19)16(21)22)28(24,25)12-13-5-7-14(26-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyYPOGHRBLGPOUBO-HNNXBMFYSA-N
XLogP1.53
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Tert-butoxycarbonyl)-1-((4-methoxyphenyl)sulfonyl)piperazine-2-carboxylic acid
CID 10597116
1-(Tert-butyl) 3-methyl 4-((4-methoxyphenyl)sulfonyl)piperazine-1,3-dicarboxylate
CID 10693115
(R)-4-(4-trifluoromethoxy-benzenesulfonyl)-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 59703724
4-Butyl-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
CID 9969388
1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
CID 10623348
(2S)-2-(butylsulfonylamino)-3-[[2-[[(2S)-3-(4-methoxyphenyl)-2-(3-piperidin-4-ylpropanoylamino)propanoyl]amino]acetyl]amino]propanoic acid
CID 15463672
1-(4-Methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropyl)piperazine-2-carboxylic acid
CID 18387658
(+)-1-(4-Methoxybenzenesulfonyl)-4-benzyloxycarbonyl-2-piperazinecarboxylic acid
CID 18675481
2-(Butylsulfonylamino)-3-[[2-[[3-(4-methoxyphenyl)-2-(3-piperidin-4-ylpropanoylamino)propanoyl]amino]acetyl]amino]propanoic acid
CID 18794091
1-[4-(4-Methoxyphenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid
CID 21103257
2-Methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid
CID 22464314
(2S)-3-[[2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]acetyl]-(3-piperidin-4-ylpropanoyl)amino]-2-(butylsulfonylamino)propanoic acid
CID 57171578

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 97168230) is (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is COc1ccc(CS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is YPOGHRBLGPOUBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-18(2,3)27-17(23)19-9-10-20(15(11-19)16(21)22)28(24,25)12-13-5-7-14(26-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97168230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).