methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate

C19H25N3O6S — CID 102371375

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1cccn1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O6S/c1-14-7-9-15(10-8-14)29(25,26)22(18(24)28-19(2,3)4)16(17(23)27-5)13-21-12-6-11-20-21/h6-12,16H,13H2,1-5H3/t16-/m0/s1
InChIKeyJTPBGFJINGYGNU-INIZCTEOSA-N
MW423.49 g/mol
LogP2.36
Rot. Bonds6

About methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate

methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate (PubChem CID 102371375) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate
PubChem CID102371375
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1cccn1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O6S/c1-14-7-9-15(10-8-14)29(25,26)22(18(24)28-19(2,3)4)16(17(23)27-5)13-21-12-6-11-20-21/h6-12,16H,13H2,1-5H3/t16-/m0/s1
InChIKeyJTPBGFJINGYGNU-INIZCTEOSA-N
XLogP2.36
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10874124
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91509193
tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757897
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate (CID 102371375) is methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate is COC(=O)[C@H](Cn1cccn1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate?
The InChIKey is JTPBGFJINGYGNU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-14-7-9-15(10-8-14)29(25,26)22(18(24)28-19(2,3)4)16(17(23)27-5)13-21-12-6-11-20-21/h6-12,16H,13H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate has a molecular weight of 423.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 102371375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).