methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

C24H33N3O6S — CID 18027097

IUPACmethyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C24H33N3O6S/c1-8-27(22(30)18(13-14-34-7)26-23(31)33-24(3,4)5)20(17-12-10-9-11-16(17)2)21(29)25-15-19(28)32-6/h1,9-12,18,20H,13-15H2,2-7H3,(H,25,29)(H,26,31)
InChIKeyBOIMBCICIOASJO-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.39
Rot. Bonds10

About methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18027097) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
PubChem CID18027097
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Namemethyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C24H33N3O6S/c1-8-27(22(30)18(13-14-34-7)26-23(31)33-24(3,4)5)20(17-12-10-9-11-16(17)2)21(29)25-15-19(28)32-6/h1,9-12,18,20H,13-15H2,2-7H3,(H,25,29)(H,26,31)
InChIKeyBOIMBCICIOASJO-UHFFFAOYSA-N
XLogP2.39
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18032797
methyl 2-[[2-(2-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18028807
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027239
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027273
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-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055777
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18213269
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027120
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18026992
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027244
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18067177
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18061522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18027097) is methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The InChIKey is BOIMBCICIOASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-8-27(22(30)18(13-14-34-7)26-23(31)33-24(3,4)5)20(17-12-10-9-11-16(17)2)21(29)25-15-19(28)32-6/h1,9-12,18,20H,13-15H2,2-7H3,(H,25,29)(H,26,31).
What are the key properties of methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 491.61 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18027097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).