tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate

C25H34N2O3S — CID 11575853

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-18(2)22(27-24(29)30-25(3,4)5)23(28)26-20(16-19-12-8-6-9-13-19)17-31-21-14-10-7-11-15-21/h6-15,18,20,22H,16-17H2,1-5H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1
InChIKeyMODMHGIBLHKMII-UNMCSNQZSA-N
MW442.63 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 11575853) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID11575853
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-18(2)22(27-24(29)30-25(3,4)5)23(28)26-20(16-19-12-8-6-9-13-19)17-31-21-14-10-7-11-15-21/h6-15,18,20,22H,16-17H2,1-5H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1
InChIKeyMODMHGIBLHKMII-UNMCSNQZSA-N
XLogP5.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate (CID 11575853) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CSc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is MODMHGIBLHKMII-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-18(2)22(27-24(29)30-25(3,4)5)23(28)26-20(16-19-12-8-6-9-13-19)17-31-21-14-10-7-11-15-21/h6-15,18,20,22H,16-17H2,1-5H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 442.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 11575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).