3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid

C15H19F3N2O3 — CID 122091143

IUPAC3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-9(2)13(15(16,17)18)20-14(23)19-11-5-3-4-10(8-11)6-7-12(21)22/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22)(H2,19,20,23)/t13-/m0/s1
InChIKeyGIADQSDDIWIQMM-ZDUSSCGKSA-N
MW332.32 g/mol
LogP3.41
Rot. Bonds6

About 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122091143) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122091143
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-9(2)13(15(16,17)18)20-14(23)19-11-5-3-4-10(8-11)6-7-12(21)22/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22)(H2,19,20,23)/t13-/m0/s1
InChIKeyGIADQSDDIWIQMM-ZDUSSCGKSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid (CID 122091143) is 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid is CC(C)[C@H](NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F.
What is the InChIKey of 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is GIADQSDDIWIQMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9(2)13(15(16,17)18)20-14(23)19-11-5-3-4-10(8-11)6-7-12(21)22/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22)(H2,19,20,23)/t13-/m0/s1.
What are the key properties of 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 332.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122091143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).