methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate

C22H33N3O6S — CID 18055342

IUPACmethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C22H33N3O6S/c1-7-25(20(28)16(13-32)24-21(29)31-22(3,4)5)18(15-10-8-14(2)9-11-15)19(27)23-12-17(26)30-6/h8-11,16,18,32H,7,12-13H2,1-6H3,(H,23,27)(H,24,29)
InChIKeyLRXWOIPFLHACOM-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-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18055342) 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-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18055342
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-(4-methylphenyl)acetyl]amino]acetate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C22H33N3O6S/c1-7-25(20(28)16(13-32)24-21(29)31-22(3,4)5)18(15-10-8-14(2)9-11-15)19(27)23-12-17(26)30-6/h8-11,16,18,32H,7,12-13H2,1-6H3,(H,23,27)(H,24,29)
InChIKeyLRXWOIPFLHACOM-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-(4-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18056767
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18055312
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057217
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055362
methyl 2-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18043972
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18045652
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058467
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18056752
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18049747
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18015442
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18055342) is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is LRXWOIPFLHACOM-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(15-10-8-14(2)9-11-15)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-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-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-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18055342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).