2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C15H20N2O4 — CID 61339526

IUPAC2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(=O)c1cccc(NC(=O)NC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-9(18)10-6-5-7-11(8-10)16-14(21)17-12(13(19)20)15(2,3)4/h5-8,12H,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyMPASQXKFINVWDT-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.51
Rot. Bonds4

About 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61339526) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61339526
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(=O)c1cccc(NC(=O)NC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-9(18)10-6-5-7-11(8-10)16-14(21)17-12(13(19)20)15(2,3)4/h5-8,12H,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyMPASQXKFINVWDT-UHFFFAOYSA-N
XLogP2.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
1-(3-acetylphenyl)-3-[(1S)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]urea
CID 95769477
1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
1-(3-acetylphenyl)-3-(2,2-dimethylpropanoylamino)urea
CID 60609638
(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66354816
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61339526) is 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(=O)c1cccc(NC(=O)NC(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is MPASQXKFINVWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(18)10-6-5-7-11(8-10)16-14(21)17-12(13(19)20)15(2,3)4/h5-8,12H,1-4H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).