2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid

C15H22N2O3 — CID 115428267

IUPAC2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)c(NC(=O)NCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-10(2)12(11(3)7-9)17-14(20)16-8-15(4,5)13(18)19/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyGJKFZKUIXHHWCU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.84
Rot. Bonds4

About 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid

2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid (PubChem CID 115428267) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
PubChem CID115428267
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)c(NC(=O)NCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-10(2)12(11(3)7-9)17-14(20)16-8-15(4,5)13(18)19/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyGJKFZKUIXHHWCU-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107576363
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2,2-dimethyl-3-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 114913207
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
1-(2-cyclohexylethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108888511
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001604

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid (CID 115428267) is 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid is Cc1cc(C)c(NC(=O)NCC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
The InChIKey is GJKFZKUIXHHWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9-6-10(2)12(11(3)7-9)17-14(20)16-8-15(4,5)13(18)19/h6-7H,8H2,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid?
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 115428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).