2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid

C15H19F3N2O3 — CID 122011422

IUPAC2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m1/s1
InChIKeyZLYYWZOVVPRECV-QVDQXJPCSA-N
MW332.32 g/mol
LogP3.13
Rot. Bonds5

About 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122011422) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
PubChem CID122011422
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m1/s1
InChIKeyZLYYWZOVVPRECV-QVDQXJPCSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853029
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 87003618
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 78889726
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid (CID 122011422) is 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is ZLYYWZOVVPRECV-QVDQXJPCSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m1/s1.
What are the key properties of 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 332.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122011422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).