methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H29N3O6S — CID 166025302

IUPACmethyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(cnn2S(=O)(=O)c2ccc(C)cc2)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O6S/c1-15-7-10-18(11-8-15)34(30,31)27-21-12-9-17(16(2)19(21)14-25-27)13-20(22(28)32-6)26-23(29)33-24(3,4)5/h7-12,14,20H,13H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyIBIWXDALZVCRAQ-FQEVSTJZSA-N
MW487.58 g/mol
LogP3.50
Rot. Bonds6

About methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166025302) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166025302
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Namemethyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(cnn2S(=O)(=O)c2ccc(C)cc2)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O6S/c1-15-7-10-18(11-8-15)34(30,31)27-21-12-9-17(16(2)19(21)14-25-27)13-20(22(28)32-6)26-23(29)33-24(3,4)5/h7-12,14,20H,13H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyIBIWXDALZVCRAQ-FQEVSTJZSA-N
XLogP3.50
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl 3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135261135
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 44557826
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
CID 101193921
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]propanoate
CID 155929266

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166025302) is methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc2c(cnn2S(=O)(=O)c2ccc(C)cc2)c1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IBIWXDALZVCRAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-15-7-10-18(11-8-15)34(30,31)27-21-12-9-17(16(2)19(21)14-25-27)13-20(22(28)32-6)26-23(29)33-24(3,4)5/h7-12,14,20H,13H2,1-6H3,(H,26,29)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 487.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166025302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).