4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid

C16H21F3N2O3S — CID 122085105

IUPAC4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H21F3N2O3S/c1-10-4-5-12(25-9-16(17,18)19)11(8-10)20-14(24)21-15(2,3)7-6-13(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyMABAVNNLUJIZSF-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.41
Rot. Bonds7

About 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122085105) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122085105
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H21F3N2O3S/c1-10-4-5-12(25-9-16(17,18)19)11(8-10)20-14(24)21-15(2,3)7-6-13(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyMABAVNNLUJIZSF-UHFFFAOYSA-N
XLogP4.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 95774168
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-methyl-4-[(3-methyl-4-pyridinyl)carbamoylamino]pentanoic acid
CID 122088445
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074518
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079776
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119795174
4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (CID 122085105) is 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is Cc1ccc(SCC(F)(F)F)c(NC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is MABAVNNLUJIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-10-4-5-12(25-9-16(17,18)19)11(8-10)20-14(24)21-15(2,3)7-6-13(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 378.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122085105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).