[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate

C16H21F2N3O4S — CID 4573209

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H21F2N3O4S/c1-9(2)7-12(21-16(19)24)14(23)25-8-13(22)20-10-3-5-11(6-4-10)26-15(17)18/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,22)(H3,19,21,24)
InChIKeyUQFNGZGWIWMLJI-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.57
Rot. Bonds9

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate (PubChem CID 4573209) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
PubChem CID4573209
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H21F2N3O4S/c1-9(2)7-12(21-16(19)24)14(23)25-8-13(22)20-10-3-5-11(6-4-10)26-15(17)18/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,22)(H3,19,21,24)
InChIKeyUQFNGZGWIWMLJI-UHFFFAOYSA-N
XLogP2.57
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate with MolForge

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Related Compounds

[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
CID 2449742
[2-(3-Methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-acetamidophenyl)sulfanylacetate
CID 3924564
(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-(cyclohexanecarbonylamino)acetate
CID 4270947
2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
CID 71525542
tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 71525543
4-Methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 71569179
(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 71569669
2-[[4-Methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
CID 78098351
Tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098352
tert-butyl (2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoate
CID 89532246

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate (CID 4573209) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate is CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is UQFNGZGWIWMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4S/c1-9(2)7-12(21-16(19)24)14(23)25-8-13(22)20-10-3-5-11(6-4-10)26-15(17)18/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,22)(H3,19,21,24).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 389.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 4573209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).