2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid

C16H20F3N3O4S — CID 78098351

IUPAC2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H20F3N3O4S/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26)
InChIKeySYSLJEQTHDFCTP-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.04
Rot. Bonds8

About 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid

2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (PubChem CID 78098351) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
PubChem CID78098351
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H20F3N3O4S/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26)
InChIKeySYSLJEQTHDFCTP-UHFFFAOYSA-N
XLogP3.04
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (CID 78098351) is 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is CC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The InChIKey is SYSLJEQTHDFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-9(2)7-12(14(25)20-8-13(23)24)22-15(26)21-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26).
What are the key properties of 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid has a molecular weight of 407.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 78098351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).