tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C27H50N2O8S — CID 56851064

IUPACtert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)SC[C@H]1COC(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H50N2O8S/c1-23(2,3)33-15-18(21(31)36-24(4,5)6)28-20(30)19(29-22(32)37-25(7,8)9)26(10,11)38-16-17-14-34-27(12,13)35-17/h17-19H,14-16H2,1-13H3,(H,28,30)(H,29,32)/t17-,18+,19-/m1/s1
InChIKeyBWCYYELLFDWIQZ-CEXWTWQISA-N
MW562.77 g/mol
LogP4.18
Rot. Bonds10

About tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 56851064) has the molecular formula C27H50N2O8S and a molecular weight of 562.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID56851064
Molecular FormulaC27H50N2O8S
Molecular Weight562.77 g/mol
Exact Mass562.33
IUPAC Nametert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)SC[C@H]1COC(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H50N2O8S/c1-23(2,3)33-15-18(21(31)36-24(4,5)6)28-20(30)19(29-22(32)37-25(7,8)9)26(10,11)38-16-17-14-34-27(12,13)35-17/h17-19H,14-16H2,1-13H3,(H,28,30)(H,29,32)/t17-,18+,19-/m1/s1
InChIKeyBWCYYELLFDWIQZ-CEXWTWQISA-N
XLogP4.18
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 56851064) is tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)SC[C@H]1COC(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is BWCYYELLFDWIQZ-CEXWTWQISA-N. The full InChI is InChI=1S/C27H50N2O8S/c1-23(2,3)33-15-18(21(31)36-24(4,5)6)28-20(30)19(29-22(32)37-25(7,8)9)26(10,11)38-16-17-14-34-27(12,13)35-17/h17-19H,14-16H2,1-13H3,(H,28,30)(H,29,32)/t17-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 562.77 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 56851064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).