methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate

C18H26N2O5S — CID 36708294

IUPACmethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(23)20-14(10-11-26-5)15(21)19-13-8-6-12(7-9-13)16(22)24-4/h6-9,14H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t14-/m0/s1
InChIKeyBZJIKZRLDXYSRD-AWEZNQCLSA-N
MW382.48 g/mol
LogP3.06
Rot. Bonds7

About methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 36708294) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID36708294
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(23)20-14(10-11-26-5)15(21)19-13-8-6-12(7-9-13)16(22)24-4/h6-9,14H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t14-/m0/s1
InChIKeyBZJIKZRLDXYSRD-AWEZNQCLSA-N
XLogP3.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
CID 49034156
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate (CID 36708294) is methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is BZJIKZRLDXYSRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,3)25-17(23)20-14(10-11-26-5)15(21)19-13-8-6-12(7-9-13)16(22)24-4/h6-9,14H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 36708294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).