methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate

C12H21NO5S — CID 163409805

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-8(14)6-19-7-9(10(15)17-5)13-11(16)18-12(2,3)4/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyGEBVTLRHTGVIEE-VIFPVBQESA-N
MW291.37 g/mol
LogP1.37
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate (PubChem CID 163409805) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
PubChem CID163409805
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-8(14)6-19-7-9(10(15)17-5)13-11(16)18-12(2,3)4/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyGEBVTLRHTGVIEE-VIFPVBQESA-N
XLogP1.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682414
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate (CID 163409805) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate is COC(=O)[C@H](CSCC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate?
The InChIKey is GEBVTLRHTGVIEE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8(14)6-19-7-9(10(15)17-5)13-11(16)18-12(2,3)4/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate has a molecular weight of 291.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate is sourced from PubChem (CID 163409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).