benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate

C29H34N2O6S — CID 67585528

IUPACbenzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)c(CC(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H34N2O6S/c1-21(2)28(29(33)37-20-23-13-9-6-10-14-23)30-38(34,35)26-16-15-25(36-4)17-24(26)18-27(32)31(3)19-22-11-7-5-8-12-22/h5-17,21,28,30H,18-20H2,1-4H3/t28-/m1/s1
InChIKeyPGTLSGNYDOERPS-MUUNZHRXSA-N
MW538.67 g/mol
LogP3.94
Rot. Bonds12

About benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate

benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 67585528) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate
PubChem CID67585528
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Namebenzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)c(CC(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H34N2O6S/c1-21(2)28(29(33)37-20-23-13-9-6-10-14-23)30-38(34,35)26-16-15-25(36-4)17-24(26)18-27(32)31(3)19-22-11-7-5-8-12-22/h5-17,21,28,30H,18-20H2,1-4H3/t28-/m1/s1
InChIKeyPGTLSGNYDOERPS-MUUNZHRXSA-N
XLogP3.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid
CID 67584999
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324552
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57197479
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927989
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate (CID 67585528) is benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)c(CC(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is PGTLSGNYDOERPS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-21(2)28(29(33)37-20-23-13-9-6-10-14-23)30-38(34,35)26-16-15-25(36-4)17-24(26)18-27(32)31(3)19-22-11-7-5-8-12-22/h5-17,21,28,30H,18-20H2,1-4H3/t28-/m1/s1.
What are the key properties of benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate?
benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 538.67 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 67585528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).