methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

C23H31N3O6S — CID 18055777

IUPACmethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C23H31N3O6S/c1-8-26(21(29)17(13-33)25-22(30)32-23(4,5)6)19(20(28)24-12-18(27)31-7)16-11-9-10-14(2)15(16)3/h1,9-11,17,19,33H,12-13H2,2-7H3,(H,24,28)(H,25,30)
InChIKeyAUZUXJJXAYNVLT-UHFFFAOYSA-N
MW477.58 g/mol
LogP1.88
Rot. Bonds8

About methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18055777) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
PubChem CID18055777
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Namemethyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
InChIInChI=1S/C23H31N3O6S/c1-8-26(21(29)17(13-33)25-22(30)32-23(4,5)6)19(20(28)24-12-18(27)31-7)16-11-9-10-14(2)15(16)3/h1,9-11,17,19,33H,12-13H2,2-7H3,(H,24,28)(H,25,30)
InChIKeyAUZUXJJXAYNVLT-UHFFFAOYSA-N
XLogP1.88
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18213269
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-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18032797
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032965
methyl 2-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18067147
methyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18027097
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055793
methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055702
tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055586
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18055312
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18055686
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18057517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (CID 18055777) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is C#CN(C(=O)C(CS)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-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The InChIKey is AUZUXJJXAYNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-8-26(21(29)17(13-33)25-22(30)32-23(4,5)6)19(20(28)24-12-18(27)31-7)16-11-9-10-14(2)15(16)3/h1,9-11,17,19,33H,12-13H2,2-7H3,(H,24,28)(H,25,30).
What are the key properties of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 477.58 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18055777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).