(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid

C14H17F3N2O3 — CID 663892

IUPAC(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-11(12(20)21)19-13(22)18-10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8,11H,6H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyXANYRWJCGMXZPH-NSHDSACASA-N
MW318.30 g/mol
LogP3.33
Rot. Bonds5

About (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid

(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 663892) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID663892
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-11(12(20)21)19-13(22)18-10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8,11H,6H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyXANYRWJCGMXZPH-NSHDSACASA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid (CID 663892) is (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is XANYRWJCGMXZPH-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(2)6-11(12(20)21)19-13(22)18-10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8,11H,6H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 663892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).