(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H26N2O6S — CID 131717762

IUPAC(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C23H26N2O6S/c1-15-9-11-17(12-10-15)32(29,30)25-14-16(18-7-5-6-8-20(18)25)13-19(21(26)27)24-22(28)31-23(2,3)4/h5-12,14,19H,13H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyPXMPPECMVYDFIS-LJQANCHMSA-N
MW458.54 g/mol
LogP3.71
Rot. Bonds6

About (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 131717762) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID131717762
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C23H26N2O6S/c1-15-9-11-17(12-10-15)32(29,30)25-14-16(18-7-5-6-8-20(18)25)13-19(21(26)27)24-22(28)31-23(2,3)4/h5-12,14,19H,13H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyPXMPPECMVYDFIS-LJQANCHMSA-N
XLogP3.71
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 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

(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131713226
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
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 (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 131717762) is (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PXMPPECMVYDFIS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15-9-11-17(12-10-15)32(29,30)25-14-16(18-7-5-6-8-20(18)25)13-19(21(26)27)24-22(28)31-23(2,3)4/h5-12,14,19H,13H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 458.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 131717762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).