2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

C8H15NO4 — CID 10330133

IUPAC2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESCOC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)
InChIKeyNWPRXAIYBULIEI-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.84
Rot. Bonds2

About 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 10330133) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
PubChem CID10330133
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESCOC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)
InChIKeyNWPRXAIYBULIEI-UHFFFAOYSA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
CID 27282404
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
(2S)-2-amino-3-methoxy-3-methylbutanoic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid
CID 87134491
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103018443
2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
CID 174388659

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid (CID 10330133) is 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid is COC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is NWPRXAIYBULIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11).
What are the key properties of 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid?
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 10330133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).