methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C11H21NO4S — CID 11097398

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-11(2,3)16-10(14)12-8(6-7-17-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyOOVXDDGVDXJGQX-QMMMGPOBSA-N
MW263.36 g/mol
LogP1.81
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 11097398) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID11097398
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-11(2,3)16-10(14)12-8(6-7-17-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyOOVXDDGVDXJGQX-QMMMGPOBSA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 11097398) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is OOVXDDGVDXJGQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(2,3)16-10(14)12-8(6-7-17-5)9(13)15-4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 263.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11097398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).