tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

C18H34N2O5S — CID 142008460

IUPACtert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(C(N)=O)C(CC(C)C)C(=O)N[C@@H](CCSC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5S/c1-11(2)10-12(14(24-6)15(19)21)16(22)20-13(8-9-26-7)17(23)25-18(3,4)5/h11-14H,8-10H2,1-7H3,(H2,19,21)(H,20,22)/t12?,13-,14?/m0/s1
InChIKeyCURARPNWWFPQSV-MOKVOYLWSA-N
MW390.55 g/mol
LogP1.73
Rot. Bonds11

About tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 142008460) has the molecular formula C18H34N2O5S and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID142008460
Molecular FormulaC18H34N2O5S
Molecular Weight390.55 g/mol
Exact Mass390.22
IUPAC Nametert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(C(N)=O)C(CC(C)C)C(=O)N[C@@H](CCSC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5S/c1-11(2)10-12(14(24-6)15(19)21)16(22)20-13(8-9-26-7)17(23)25-18(3,4)5/h11-14H,8-10H2,1-7H3,(H2,19,21)(H,20,22)/t12?,13-,14?/m0/s1
InChIKeyCURARPNWWFPQSV-MOKVOYLWSA-N
XLogP1.73
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 59050283
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88741441
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (CID 142008460) is tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is COC(C(N)=O)C(CC(C)C)C(=O)N[C@@H](CCSC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CURARPNWWFPQSV-MOKVOYLWSA-N. The full InChI is InChI=1S/C18H34N2O5S/c1-11(2)10-12(14(24-6)15(19)21)16(22)20-13(8-9-26-7)17(23)25-18(3,4)5/h11-14H,8-10H2,1-7H3,(H2,19,21)(H,20,22)/t12?,13-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 390.55 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(2-amino-1-methoxy-2-oxoethyl)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 142008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).