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

C13H24N2O5S — CID 10853150

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyMCNJPKDIMSOGTM-VIFPVBQESA-N
MW320.41 g/mol
LogP0.92
Rot. Bonds7

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

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 10853150) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID10853150
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyMCNJPKDIMSOGTM-VIFPVBQESA-N
XLogP0.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (CID 10853150) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is MCNJPKDIMSOGTM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate has a molecular weight of 320.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 10853150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).