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

C22H33N3O7S — CID 18056767

IUPACmethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7S/c1-14-6-8-15(9-7-14)18(19(28)23-12-17(27)31-5)25(10-11-26)20(29)16(13-33)24-21(30)32-22(2,3)4/h6-9,16,18,26,33H,10-13H2,1-5H3,(H,23,28)(H,24,30)
InChIKeyZMFCTOOIRROVSS-UHFFFAOYSA-N
MW483.59 g/mol
LogP0.97
Rot. Bonds10

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

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18056767) has the molecular formula C22H33N3O7S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18056767
Molecular FormulaC22H33N3O7S
Molecular Weight483.59 g/mol
Exact Mass483.20
IUPAC Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7S/c1-14-6-8-15(9-7-14)18(19(28)23-12-17(27)31-5)25(10-11-26)20(29)16(13-33)24-21(30)32-22(2,3)4/h6-9,16,18,26,33H,10-13H2,1-5H3,(H,23,28)(H,24,30)
InChIKeyZMFCTOOIRROVSS-UHFFFAOYSA-N
XLogP0.97
TPSA134.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18055342
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056755
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18028267
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056763
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057217
methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18036247
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-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18045652
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059607
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18058476
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18011107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18056767) is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is ZMFCTOOIRROVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7S/c1-14-6-8-15(9-7-14)18(19(28)23-12-17(27)31-5)25(10-11-26)20(29)16(13-33)24-21(30)32-22(2,3)4/h6-9,16,18,26,33H,10-13H2,1-5H3,(H,23,28)(H,24,30).
What are the key properties of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 483.59 g/mol, XLogP of 0.97, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18056767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).