5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate

C13H25NO7S — CID 86644348

IUPAC5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate
SMILESCCOC(=O)[C@H](N)CC(COS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO7S/c1-6-19-12(16)10(14)7-9(8-20-22(5,17)18)11(15)21-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9?,10-/m1/s1
InChIKeyNDISQTRCCVHKKV-QVDQXJPCSA-N
MW339.41 g/mol
LogP0.20
Rot. Bonds8

About 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate

5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate (PubChem CID 86644348) has the molecular formula C13H25NO7S and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate
PubChem CID86644348
Molecular FormulaC13H25NO7S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate
SMILESCCOC(=O)[C@H](N)CC(COS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO7S/c1-6-19-12(16)10(14)7-9(8-20-22(5,17)18)11(15)21-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9?,10-/m1/s1
InChIKeyNDISQTRCCVHKKV-QVDQXJPCSA-N
XLogP0.20
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470
ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate
CID 123439952
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate (CID 86644348) is 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate is CCOC(=O)[C@H](N)CC(COS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate?
The InChIKey is NDISQTRCCVHKKV-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H25NO7S/c1-6-19-12(16)10(14)7-9(8-20-22(5,17)18)11(15)21-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9?,10-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate?
5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate has a molecular weight of 339.41 g/mol, XLogP of 0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate is sourced from PubChem (CID 86644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).