tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate

C14H27NO7S — CID 135393738

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO7S/c1-13(2,3)21-11(16)10(8-9-20-23(7,18)19)15-12(17)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1
InChIKeyCFEGMMGSUXRCGC-JTQLQIEISA-N
MW353.44 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate (PubChem CID 135393738) has the molecular formula C14H27NO7S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
PubChem CID135393738
Molecular FormulaC14H27NO7S
Molecular Weight353.44 g/mol
Exact Mass353.15
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO7S/c1-13(2,3)21-11(16)10(8-9-20-23(7,18)19)15-12(17)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1
InChIKeyCFEGMMGSUXRCGC-JTQLQIEISA-N
XLogP1.59
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate (CID 135393738) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate is CC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate?
The InChIKey is CFEGMMGSUXRCGC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27NO7S/c1-13(2,3)21-11(16)10(8-9-20-23(7,18)19)15-12(17)22-14(4,5)6/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate has a molecular weight of 353.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate is sourced from PubChem (CID 135393738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).