3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C15H19F3N2O3 — CID 167924267

IUPAC3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)N(C)C(=O)NC(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-9(2)20(3)14(23)19-12(8-13(21)22)10-6-4-5-7-11(10)15(16,17)18/h4-7,9,12H,8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyWRZDXOXXBBTXTM-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.27
Rot. Bonds5

About 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 167924267) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID167924267
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)N(C)C(=O)NC(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-9(2)20(3)14(23)19-12(8-13(21)22)10-6-4-5-7-11(10)15(16,17)18/h4-7,9,12H,8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyWRZDXOXXBBTXTM-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646824
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
[2-(ethylsulfonylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 68646243
N-[2-methylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154491929
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
3-hydrazinyl-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 105259265
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 167924267) is 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is CC(C)N(C)C(=O)NC(CC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is WRZDXOXXBBTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9(2)20(3)14(23)19-12(8-13(21)22)10-6-4-5-7-11(10)15(16,17)18/h4-7,9,12H,8H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 332.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-yl)carbamoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 167924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).