methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate

C25H39N3O7S — CID 18028357

IUPACmethyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H39N3O7S/c1-7-17-8-10-18(11-9-17)21(22(31)26-16-20(30)34-5)28(13-14-29)23(32)19(12-15-36-6)27-24(33)35-25(2,3)4/h8-11,19,21,29H,7,12-16H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyMXSFPEJNARIBBV-UHFFFAOYSA-N
MW525.67 g/mol
LogP2.05
Rot. Bonds13

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

methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 18028357) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
PubChem CID18028357
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Namemethyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H39N3O7S/c1-7-17-8-10-18(11-9-17)21(22(31)26-16-20(30)34-5)28(13-14-29)23(32)19(12-15-36-6)27-24(33)35-25(2,3)4/h8-11,19,21,29H,7,12-16H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyMXSFPEJNARIBBV-UHFFFAOYSA-N
XLogP2.05
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18028267
methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031492
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18031147
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028284
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18030066
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18028387
methyl 2-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18027007
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18027442
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
CID 18032077
methyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (CID 18028357) is methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The InChIKey is MXSFPEJNARIBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-7-17-8-10-18(11-9-17)21(22(31)26-16-20(30)34-5)28(13-14-29)23(32)19(12-15-36-6)27-24(33)35-25(2,3)4/h8-11,19,21,29H,7,12-16H2,1-6H3,(H,26,31)(H,27,33).
What are the key properties of methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 525.67 g/mol, XLogP of 2.05, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18028357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).