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

C16H20F3N3O4S — CID 71525542

IUPAC2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](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)/t12-/m0/s1
InChIKeySYSLJEQTHDFCTP-LBPRGKRZSA-N
MW407.41 g/mol
LogP3.04
Rot. Bonds8

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

2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (PubChem CID 71525542) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
PubChem CID71525542
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](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)/t12-/m0/s1
InChIKeySYSLJEQTHDFCTP-LBPRGKRZSA-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

Analyze 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
{4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoylamino}-acetic acid
CID 44363444
{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino}acetic acid
CID 71525637
(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid
CID 126520435
(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoic acid
CID 61183129
{[(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoyl]amino} acetic acid
CID 71525544
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209
N-ethyl-2-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanamide
CID 53515335
Acetaminophen cysteinylglycine
CID 84023
n-Formyl-methionyl-leucyl-phenyl-alanine
CID 53707976
methyl N-[1-(3-fluoro-4-methylsulfanylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 72125077
4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
CID 19739665

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid (CID 71525542) is 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
The InChIKey is SYSLJEQTHDFCTP-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid?
2-[[(2S)-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-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 71525542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).