tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate

C13H25NO4 — CID 21309732

IUPACtert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
SMILESCOC(=O)CCN[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)11(12(16)18-13(3,4)5)14-8-7-10(15)17-6/h9,11,14H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyLQGJJRWQXSCWGU-NSHDSACASA-N
MW259.35 g/mol
LogP1.51
Rot. Bonds6

About tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate

tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate (PubChem CID 21309732) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
PubChem CID21309732
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
SMILESCOC(=O)CCN[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)11(12(16)18-13(3,4)5)14-8-7-10(15)17-6/h9,11,14H,7-8H2,1-6H3/t11-/m0/s1
InChIKeyLQGJJRWQXSCWGU-NSHDSACASA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
CID 163822357
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046
methyl 3-(2-methylpentan-3-ylamino)propanoate
CID 43774714
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate (CID 21309732) is tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate is COC(=O)CCN[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate?
The InChIKey is LQGJJRWQXSCWGU-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)11(12(16)18-13(3,4)5)14-8-7-10(15)17-6/h9,11,14H,7-8H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate?
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate is sourced from PubChem (CID 21309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).