methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate

C27H31NO7S2 — CID 54187385

IUPACmethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate
SMILESCOC(=O)C(C(Cc1ccccc1)c1ccsc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H31NO7S2/c1-27(2,3)35-26(30)28(37(31,32)22-13-11-21(33-4)12-14-22)24(25(29)34-5)23(20-15-16-36-18-20)17-19-9-7-6-8-10-19/h6-16,18,23-24H,17H2,1-5H3
InChIKeyPGAPDEYFCIJDCE-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.25
Rot. Bonds9

About methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate

methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate (PubChem CID 54187385) has the molecular formula C27H31NO7S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate
PubChem CID54187385
Molecular FormulaC27H31NO7S2
Molecular Weight545.68 g/mol
Exact Mass545.15
IUPAC Namemethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate
SMILESCOC(=O)C(C(Cc1ccccc1)c1ccsc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H31NO7S2/c1-27(2,3)35-26(30)28(37(31,32)22-13-11-21(33-4)12-14-22)24(25(29)34-5)23(20-15-16-36-18-20)17-19-9-7-6-8-10-19/h6-16,18,23-24H,17H2,1-5H3
InChIKeyPGAPDEYFCIJDCE-UHFFFAOYSA-N
XLogP5.25
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate with MolForge

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Related Compounds

tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate (CID 54187385) is methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate is COC(=O)C(C(Cc1ccccc1)c1ccsc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate?
The InChIKey is PGAPDEYFCIJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7S2/c1-27(2,3)35-26(30)28(37(31,32)22-13-11-21(33-4)12-14-22)24(25(29)34-5)23(20-15-16-36-18-20)17-19-9-7-6-8-10-19/h6-16,18,23-24H,17H2,1-5H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate?
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate has a molecular weight of 545.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate is sourced from PubChem (CID 54187385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).