tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate

C13H25NO4 — CID 113331474

IUPACtert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
SMILESCC(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)10(11(15)18-13(5,6)7)14-12(16)17-9(3)4/h8-10H,1-7H3,(H,14,16)/t10-/m1/s1
InChIKeyLGUZVNSVCKKDHU-SNVBAGLBSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate

tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate (PubChem CID 113331474) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
PubChem CID113331474
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
SMILESCC(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)10(11(15)18-13(5,6)7)14-12(16)17-9(3)4/h8-10H,1-7H3,(H,14,16)/t10-/m1/s1
InChIKeyLGUZVNSVCKKDHU-SNVBAGLBSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate (CID 113331474) is tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate is CC(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate?
The InChIKey is LGUZVNSVCKKDHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25NO4/c1-8(2)10(11(15)18-13(5,6)7)14-12(16)17-9(3)4/h8-10H,1-7H3,(H,14,16)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate?
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate has a molecular weight of 259.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate is sourced from PubChem (CID 113331474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).