2-(methoxycarbonylamino)-2-methylbutanoic acid

C7H13NO4 — CID 79792133

IUPAC2-(methoxycarbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)OC)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4-7(2,5(9)10)8-6(11)12-3/h4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyWNMKFIJINPBPSW-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.60
Rot. Bonds3

About 2-(methoxycarbonylamino)-2-methylbutanoic acid

2-(methoxycarbonylamino)-2-methylbutanoic acid (PubChem CID 79792133) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-2-methylbutanoic acid
PubChem CID79792133
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-(methoxycarbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)OC)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4-7(2,5(9)10)8-6(11)12-3/h4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyWNMKFIJINPBPSW-UHFFFAOYSA-N
XLogP0.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-2-methylpropanoyl)amino]-2-methylbutanoic acid
CID 103018984
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 79793085
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
2-[(2-amino-4-methoxybutanoyl)amino]-2-methylbutanoic acid
CID 79798220
2-(carbamothioylamino)-2-methylbutanoic acid
CID 88920179
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate
CID 21431320
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(methoxycarbonylamino)-2-methylbutanoic acid (CID 79792133) is 2-(methoxycarbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)OC)C(=O)O.
What is the InChIKey of 2-(methoxycarbonylamino)-2-methylbutanoic acid?
The InChIKey is WNMKFIJINPBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4-7(2,5(9)10)8-6(11)12-3/h4H2,1-3H3,(H,8,11)(H,9,10).
What are the key properties of 2-(methoxycarbonylamino)-2-methylbutanoic acid?
2-(methoxycarbonylamino)-2-methylbutanoic acid has a molecular weight of 175.18 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79792133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).