3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

C17H15F3N2O3 — CID 22161394

IUPAC3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-6-8-13(9-7-12)21-16(25)22-14(15(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,23,24)(H2,21,22,25)
InChIKeySLIMOPZXCUSPOX-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.52
Rot. Bonds5

About 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 22161394) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
PubChem CID22161394
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-6-8-13(9-7-12)21-16(25)22-14(15(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,23,24)(H2,21,22,25)
InChIKeySLIMOPZXCUSPOX-UHFFFAOYSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-(Phenylamino)benzeneacetic acid
CID 19375
(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
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(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266927
(S)-2-Ethoxycarbonylamino-3-[3''-(3-propyl-ureido)-biphenyl-4-yl]-propionic acid
CID 44266954
(2S)-2-(2-methylpropoxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266969
(2S)-2-(benzylcarbamoylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266978
2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
N-(naphthalen-1-ylcarbamoyl)phenylalanine
CID 4325650
US10894807, ID P241
CID 71275634

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (CID 22161394) is 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is O=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is SLIMOPZXCUSPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)12-6-8-13(9-7-12)21-16(25)22-14(15(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,23,24)(H2,21,22,25).
What are the key properties of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 22161394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).