3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid

C16H21F3N2O3 — CID 122011310

IUPAC3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,10-20-14(24)21(3)9-8-13(22)23)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyISQXCXIQZJRDTG-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.10
Rot. Bonds6

About 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid

3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid (PubChem CID 122011310) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
PubChem CID122011310
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,10-20-14(24)21(3)9-8-13(22)23)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyISQXCXIQZJRDTG-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122011306
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
1,1-dimethyl-3-(2-methyl-2-phenylpropyl)urea
CID 110459934
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
CID 122087391
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
3-(2-methyl-2-phenylpropyl)-1,1-dipropylurea
CID 113213255

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid (CID 122011310) is 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)NCC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid?
The InChIKey is ISQXCXIQZJRDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(2,10-20-14(24)21(3)9-8-13(22)23)11-4-6-12(7-5-11)16(17,18)19/h4-7H,8-10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid has a molecular weight of 346.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122011310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).