(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C12H16F2N2O3S — CID 126439368

IUPAC(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C)n1C(F)F)C(=O)O
InChIInChI=1S/C12H16F2N2O3S/c1-7-3-4-9(16(7)12(13)14)10(17)15-8(11(18)19)5-6-20-2/h3-4,8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyUVRKOGQWKNYTMC-QMMMGPOBSA-N
MW306.33 g/mol
LogP2.13
Rot. Bonds7

About (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 126439368) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID126439368
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C)n1C(F)F)C(=O)O
InChIInChI=1S/C12H16F2N2O3S/c1-7-3-4-9(16(7)12(13)14)10(17)15-8(11(18)19)5-6-20-2/h3-4,8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyUVRKOGQWKNYTMC-QMMMGPOBSA-N
XLogP2.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 126439368) is (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(C)n1C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UVRKOGQWKNYTMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-7-3-4-9(16(7)12(13)14)10(17)15-8(11(18)19)5-6-20-2/h3-4,8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126439368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).