2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid

C16H20F3N3O4 — CID 122076338

IUPAC2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9-4-5-11(13(23)20-8-16(17,18)19)6-12(9)21-15(26)22(3)7-10(2)14(24)25/h4-6,10H,7-8H2,1-3H3,(H,20,23)(H,21,26)(H,24,25)
InChIKeyODIDEMYOKDFSHE-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122076338) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID122076338
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9-4-5-11(13(23)20-8-16(17,18)19)6-12(9)21-15(26)22(3)7-10(2)14(24)25/h4-6,10H,7-8H2,1-3H3,(H,20,23)(H,21,26)(H,24,25)
InChIKeyODIDEMYOKDFSHE-UHFFFAOYSA-N
XLogP2.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
4-methyl-3-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47490885
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122079022
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599011
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
4-methyl-3-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47064084
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid (CID 122076338) is 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is ODIDEMYOKDFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-9-4-5-11(13(23)20-8-16(17,18)19)6-12(9)21-15(26)22(3)7-10(2)14(24)25/h4-6,10H,7-8H2,1-3H3,(H,20,23)(H,21,26)(H,24,25).
What are the key properties of 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 375.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122076338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).