tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

C33H47N3O7S — CID 18026765

IUPACtert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
InChIInChI=1S/C33H47N3O7S/c1-21-19-23(15-16-26(21)37)27(36(8)29(39)24(17-18-44-9)35-31(41)43-33(5,6)7)28(38)34-25(30(40)42-32(2,3)4)20-22-13-11-10-12-14-22/h10-16,19,24-25,27,37H,17-18,20H2,1-9H3,(H,34,38)(H,35,41)
InChIKeyCLOGMUZPQXECNH-UHFFFAOYSA-N
MW629.82 g/mol
LogP4.92
Rot. Bonds12

About tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18026765) has the molecular formula C33H47N3O7S and a molecular weight of 629.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID18026765
Molecular FormulaC33H47N3O7S
Molecular Weight629.82 g/mol
Exact Mass629.31
IUPAC Nametert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
InChIInChI=1S/C33H47N3O7S/c1-21-19-23(15-16-26(21)37)27(36(8)29(39)24(17-18-44-9)35-31(41)43-33(5,6)7)28(38)34-25(30(40)42-32(2,3)4)20-22-13-11-10-12-14-22/h10-16,19,24-25,27,37H,17-18,20H2,1-9H3,(H,34,38)(H,35,41)
InChIKeyCLOGMUZPQXECNH-UHFFFAOYSA-N
XLogP4.92
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18026720
tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18028190
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18215037
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18213327
tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18055550
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18060740
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18011660
ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
CID 18212758
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18033605
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029975
tert-butyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029390
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18026765) is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is CLOGMUZPQXECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O7S/c1-21-19-23(15-16-26(21)37)27(36(8)29(39)24(17-18-44-9)35-31(41)43-33(5,6)7)28(38)34-25(30(40)42-32(2,3)4)20-22-13-11-10-12-14-22/h10-16,19,24-25,27,37H,17-18,20H2,1-9H3,(H,34,38)(H,35,41).
What are the key properties of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 629.82 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18026765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).