2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid

C16H24N2O3 — CID 115428681

IUPAC2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
SMILESCC(C)c1ccc(CNC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)13-7-5-12(6-8-13)9-17-15(21)18-10-16(3,4)14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyQDKHYUMVAZEOCE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.72
Rot. Bonds6

About 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid

2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 115428681) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID115428681
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
SMILESCC(C)c1ccc(CNC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)13-7-5-12(6-8-13)9-17-15(21)18-10-16(3,4)14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyQDKHYUMVAZEOCE-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 43089477
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
CID 119250000
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428746
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
(4-propan-2-ylphenyl) 2-(benzylcarbamoylamino)acetate
CID 110671087
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 79811205

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid (CID 115428681) is 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid is CC(C)c1ccc(CNC(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is QDKHYUMVAZEOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)13-7-5-12(6-8-13)9-17-15(21)18-10-16(3,4)14(19)20/h5-8,11H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid?
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 115428681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).