methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate

C26H41N3O7S — CID 18030382

IUPACmethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
SMILESCCC(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C26H41N3O7S/c1-9-17(3)29(24(33)19(13-14-37-8)28-25(34)36-26(4,5)6)21(23(32)27-15-20(30)35-7)18-12-10-11-16(2)22(18)31/h10-12,17,19,21,31H,9,13-15H2,1-8H3,(H,27,32)(H,28,34)
InChIKeyMXSPZLJJPZNLEE-UHFFFAOYSA-N
MW539.70 g/mol
LogP3.30
Rot. Bonds12

About methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate (PubChem CID 18030382) has the molecular formula C26H41N3O7S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
PubChem CID18030382
Molecular FormulaC26H41N3O7S
Molecular Weight539.70 g/mol
Exact Mass539.27
IUPAC Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
SMILESCCC(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C26H41N3O7S/c1-9-17(3)29(24(33)19(13-14-37-8)28-25(34)36-26(4,5)6)21(23(32)27-15-20(30)35-7)18-12-10-11-16(2)22(18)31/h10-12,17,19,21,31H,9,13-15H2,1-8H3,(H,27,32)(H,28,34)
InChIKeyMXSPZLJJPZNLEE-UHFFFAOYSA-N
XLogP3.30
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(2-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18028807
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18028387
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate
CID 18028956
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028946
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028953
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18026992
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026676
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028948
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026951
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030285
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030942
methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18031402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate (CID 18030382) is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate is CCC(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O.
What is the InChIKey of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?
The InChIKey is MXSPZLJJPZNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7S/c1-9-17(3)29(24(33)19(13-14-37-8)28-25(34)36-26(4,5)6)21(23(32)27-15-20(30)35-7)18-12-10-11-16(2)22(18)31/h10-12,17,19,21,31H,9,13-15H2,1-8H3,(H,27,32)(H,28,34).
What are the key properties of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate has a molecular weight of 539.70 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18030382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).