methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

C22H33N3O6S — CID 18055312

IUPACmethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C22H33N3O6S/c1-7-25(20(28)16(13-32)24-21(29)31-22(3,4)5)18(15-11-9-8-10-14(15)2)19(27)23-12-17(26)30-6/h8-11,16,18,32H,7,12-13H2,1-6H3,(H,23,27)(H,24,29)
InChIKeyAULILJIYOJTSFW-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.00
Rot. Bonds9

About methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18055312) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
PubChem CID18055312
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C22H33N3O6S/c1-7-25(20(28)16(13-32)24-21(29)31-22(3,4)5)18(15-11-9-8-10-14(15)2)19(27)23-12-17(26)30-6/h8-11,16,18,32H,7,12-13H2,1-6H3,(H,23,27)(H,24,29)
InChIKeyAULILJIYOJTSFW-UHFFFAOYSA-N
XLogP2.00
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060157
tert-butyl N-[1-[ethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055302
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055305
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18055342
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057007
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055293
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055485
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055285
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056155
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18026992
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18215939
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18047617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18055312) is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The InChIKey is AULILJIYOJTSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-7-25(20(28)16(13-32)24-21(29)31-22(3,4)5)18(15-11-9-8-10-14(15)2)19(27)23-12-17(26)30-6/h8-11,16,18,32H,7,12-13H2,1-6H3,(H,23,27)(H,24,29).
What are the key properties of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 467.59 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).