methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

C27H43N3O6S — CID 18029857

IUPACmethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H43N3O6S/c1-17-11-12-19(15-18(17)2)22(23(32)28-16-21(31)35-9)30(26(3,4)5)24(33)20(13-14-37-10)29-25(34)36-27(6,7)8/h11-12,15,20,22H,13-14,16H2,1-10H3,(H,28,32)(H,29,34)
InChIKeyYGHHQYDMEOLHKR-UHFFFAOYSA-N
MW537.72 g/mol
LogP3.91
Rot. Bonds10

About methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18029857) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
PubChem CID18029857
Molecular FormulaC27H43N3O6S
Molecular Weight537.72 g/mol
Exact Mass537.29
IUPAC Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H43N3O6S/c1-17-11-12-19(15-18(17)2)22(23(32)28-16-21(31)35-9)30(26(3,4)5)24(33)20(13-14-37-10)29-25(34)36-27(6,7)8/h11-12,15,20,22H,13-14,16H2,1-10H3,(H,28,32)(H,29,34)
InChIKeyYGHHQYDMEOLHKR-UHFFFAOYSA-N
XLogP3.91
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029845
methyl 2-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18027007
tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029846
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029848
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029665
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026721
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18029752
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18028267
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026994
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027278
methyl 2-[[2-(2-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18028807
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18049522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (CID 18029857) is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is YGHHQYDMEOLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-17-11-12-19(15-18(17)2)22(23(32)28-16-21(31)35-9)30(26(3,4)5)24(33)20(13-14-37-10)29-25(34)36-27(6,7)8/h11-12,15,20,22H,13-14,16H2,1-10H3,(H,28,32)(H,29,34).
What are the key properties of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 537.72 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18029857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).