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

C16H21F2N3O4S — CID 2470178

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)C[C@@H](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)/t12-/m1/s1
InChIKeyUQFNGZGWIWMLJI-GFCCVEGCSA-N
MW389.42 g/mol
LogP2.57
Rot. Bonds9

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate (PubChem CID 2470178) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
PubChem CID2470178
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)C[C@@H](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)/t12-/m1/s1
InChIKeyUQFNGZGWIWMLJI-GFCCVEGCSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate (CID 2470178) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate is CC(C)C[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is UQFNGZGWIWMLJI-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R)-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] (2R)-2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 2470178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).