1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid

C19H24N2O6S — CID 118520367

IUPAC1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2[C@@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N2O6S/c1-12-6-8-14(9-7-12)28(25,26)21-11-10-15(17(22)23)16(21)13(2)20-18(24)27-19(3,4)5/h6-11,13H,1-5H3,(H,20,24)(H,22,23)/t13-/m1/s1
InChIKeyNNGCQRDECRQEBF-CYBMUJFWSA-N
MW408.48 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid

1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid (PubChem CID 118520367) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid
PubChem CID118520367
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2[C@@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N2O6S/c1-12-6-8-14(9-7-12)28(25,26)21-11-10-15(17(22)23)16(21)13(2)20-18(24)27-19(3,4)5/h6-11,13H,1-5H3,(H,20,24)(H,22,23)/t13-/m1/s1
InChIKeyNNGCQRDECRQEBF-CYBMUJFWSA-N
XLogP3.32
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135261119
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid (CID 118520367) is 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2[C@@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid?
The InChIKey is NNGCQRDECRQEBF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-12-6-8-14(9-7-12)28(25,26)21-11-10-15(17(22)23)16(21)13(2)20-18(24)27-19(3,4)5/h6-11,13H,1-5H3,(H,20,24)(H,22,23)/t13-/m1/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid?
1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 118520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).