methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

C29H30N2O5S — CID 101097724

IUPACmethyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)N(C(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-14-16-25(17-15-20)37(34,35)30-19-24(26-12-8-9-13-27(26)30)18-28(29(33)36-4)31(22(3)32)21(2)23-10-6-5-7-11-23/h5-17,19,21,28H,18H2,1-4H3/t21-,28+/m1/s1
InChIKeyGWQRJLIWWLMTCU-PIKZIKFNSA-N
MW518.64 g/mol
LogP4.88
Rot. Bonds8

About methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (PubChem CID 101097724) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
PubChem CID101097724
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Namemethyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)N(C(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-14-16-25(17-15-20)37(34,35)30-19-24(26-12-8-9-13-27(26)30)18-28(29(33)36-4)31(22(3)32)21(2)23-10-6-5-7-11-23/h5-17,19,21,28H,18H2,1-4H3/t21-,28+/m1/s1
InChIKeyGWQRJLIWWLMTCU-PIKZIKFNSA-N
XLogP4.88
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]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

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
CID 175364963
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (CID 101097724) is methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is COC(=O)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)N(C(C)=O)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The InChIKey is GWQRJLIWWLMTCU-PIKZIKFNSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-20-14-16-25(17-15-20)37(34,35)30-19-24(26-12-8-9-13-27(26)30)18-28(29(33)36-4)31(22(3)32)21(2)23-10-6-5-7-11-23/h5-17,19,21,28H,18H2,1-4H3/t21-,28+/m1/s1.
What are the key properties of methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate has a molecular weight of 518.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 101097724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).