2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid

C11H19NO6 — CID 174388659

IUPAC2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(C(=O)OC)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO6/c1-11(2,3)6(8(13)14)7(9(15)17-4)12-10(16)18-5/h6-7H,1-5H3,(H,12,16)(H,13,14)
InChIKeyJDQSBUFORHPHME-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.63
Rot. Bonds4

About 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid

2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 174388659) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
PubChem CID174388659
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(C(=O)OC)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO6/c1-11(2,3)6(8(13)14)7(9(15)17-4)12-10(16)18-5/h6-7H,1-5H3,(H,12,16)(H,13,14)
InChIKeyJDQSBUFORHPHME-UHFFFAOYSA-N
XLogP0.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
(3R)-3-amino-2-tert-butyl-4-methoxy-4-oxobutanoic acid
CID 91435919
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride
CID 174430219
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid (CID 174388659) is 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid is COC(=O)NC(C(=O)OC)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is JDQSBUFORHPHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)6(8(13)14)7(9(15)17-4)12-10(16)18-5/h6-7H,1-5H3,(H,12,16)(H,13,14).
What are the key properties of 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid?
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 174388659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).