2-methyl-2-(phenoxycarbonylamino)butanoic acid

C12H15NO4 — CID 79793085

IUPAC2-methyl-2-(phenoxycarbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-12(2,10(14)15)13-11(16)17-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXYRCKDMRFYGOKI-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.03
Rot. Bonds4

About 2-methyl-2-(phenoxycarbonylamino)butanoic acid

2-methyl-2-(phenoxycarbonylamino)butanoic acid (PubChem CID 79793085) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-2-(phenoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(phenoxycarbonylamino)butanoic acid
PubChem CID79793085
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-methyl-2-(phenoxycarbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-12(2,10(14)15)13-11(16)17-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXYRCKDMRFYGOKI-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3-trimethyl-3-(phenoxycarbonylamino)butanoic acid
CID 65266350
2-(phenoxycarbonylamino)-2-phenylpropanoic acid
CID 62489572
2-(methoxycarbonylamino)-2-methylbutanoic acid
CID 79792133
phenyl N-(2-hydroxy-2-methylbutyl)carbamate
CID 65110904
phenyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059186
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
phenyl N-(1,1,2-trifluoroethyl)carbamate
CID 155690482
2-[[2-(2-hydroxyphenyl)acetyl]amino]-2-methylbutanoic acid
CID 80740415
2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid
CID 116819608
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(phenoxycarbonylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(phenoxycarbonylamino)butanoic acid (CID 79793085) is 2-methyl-2-(phenoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(phenoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(phenoxycarbonylamino)butanoic acid is CCC(C)(NC(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(phenoxycarbonylamino)butanoic acid?
The InChIKey is XYRCKDMRFYGOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-12(2,10(14)15)13-11(16)17-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-methyl-2-(phenoxycarbonylamino)butanoic acid?
2-methyl-2-(phenoxycarbonylamino)butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(phenoxycarbonylamino)butanoic acid is sourced from PubChem (CID 79793085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).