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

C25H39N3O6S — CID 18026992

IUPACmethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C25H39N3O6S/c1-9-28(23(31)19(13-14-35-8)27-24(32)34-25(4,5)6)21(22(30)26-15-20(29)33-7)18-12-10-11-16(2)17(18)3/h10-12,19,21H,9,13-15H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyDOESXMCCPJJNAD-UHFFFAOYSA-N
MW509.67 g/mol
LogP3.13
Rot. Bonds11

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 18026992) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
PubChem CID18026992
Molecular FormulaC25H39N3O6S
Molecular Weight509.67 g/mol
Exact Mass509.26
IUPAC Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C25H39N3O6S/c1-9-28(23(31)19(13-14-35-8)27-24(32)34-25(4,5)6)21(22(30)26-15-20(29)33-7)18-12-10-11-16(2)17(18)3/h10-12,19,21H,9,13-15H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyDOESXMCCPJJNAD-UHFFFAOYSA-N
XLogP3.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030115
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18028387
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-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026804
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028698
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030113
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-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18030382
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026951
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18055312
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028975
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (CID 18026992) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C.
What is the InChIKey of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The InChIKey is DOESXMCCPJJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-9-28(23(31)19(13-14-35-8)27-24(32)34-25(4,5)6)21(22(30)26-15-20(29)33-7)18-12-10-11-16(2)17(18)3/h10-12,19,21H,9,13-15H2,1-8H3,(H,26,30)(H,27,32).
What are the key properties of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 509.67 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18026992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).