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

C15H19F3N2O4 — CID 122011647

IUPAC2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O4/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)24-15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m0/s1
InChIKeyUDQUGCBOJFHSBG-AXDSSHIGSA-N
MW348.32 g/mol
LogP3.01
Rot. Bonds6

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

2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122011647) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
PubChem CID122011647
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O4/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)24-15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m0/s1
InChIKeyUDQUGCBOJFHSBG-AXDSSHIGSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
N,N-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propanamide
CID 43573888
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853029
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid (CID 122011647) is 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is UDQUGCBOJFHSBG-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-9(13(21)22)8-20(3)14(23)19-10(2)11-4-6-12(7-5-11)24-15(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,19,23)(H,21,22)/t9?,10-/m0/s1.
What are the key properties of 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 348.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122011647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).