(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C12H16F2N2O3S — CID 104939894

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C12H16F2N2O3S/c1-20-6-4-8(12(18)19)15-11(17)9-3-2-5-16(9)7-10(13)14/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyKIDYVQLDCHXYAS-QMMMGPOBSA-N
MW306.33 g/mol
LogP1.69
Rot. Bonds8

About (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104939894) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104939894
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C12H16F2N2O3S/c1-20-6-4-8(12(18)19)15-11(17)9-3-2-5-16(9)7-10(13)14/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyKIDYVQLDCHXYAS-QMMMGPOBSA-N
XLogP1.69
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic 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

(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 104939921
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126439368
1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 104939894) is (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KIDYVQLDCHXYAS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-20-6-4-8(12(18)19)15-11(17)9-3-2-5-16(9)7-10(13)14/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.33 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104939894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).