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

C14H17F3N2O3S — CID 71569669

IUPAC(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyNYUKUBSRLLBXGP-NSHDSACASA-N
MW350.36 g/mol
LogP3.92
Rot. Bonds6

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

(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 71569669) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID71569669
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyNYUKUBSRLLBXGP-NSHDSACASA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (CID 71569669) is (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is NYUKUBSRLLBXGP-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 350.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 71569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).