(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid

C12H13F2NO4S — CID 107823709

IUPAC(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1ccccc1SC(F)F
InChIInChI=1S/C12H13F2NO4S/c13-12(14)20-9-4-2-1-3-7(9)10(17)15-8(5-6-16)11(18)19/h1-4,8,12,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyGPVFJFZXMIHEDM-MRVPVSSYSA-N
MW305.30 g/mol
LogP1.57
Rot. Bonds7

About (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107823709) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
PubChem CID107823709
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1ccccc1SC(F)F
InChIInChI=1S/C12H13F2NO4S/c13-12(14)20-9-4-2-1-3-7(9)10(17)15-8(5-6-16)11(18)19/h1-4,8,12,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyGPVFJFZXMIHEDM-MRVPVSSYSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid (CID 107823709) is (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid is O=C(N[C@H](CCO)C(=O)O)c1ccccc1SC(F)F.
What is the InChIKey of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is GPVFJFZXMIHEDM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-12(14)20-9-4-2-1-3-7(9)10(17)15-8(5-6-16)11(18)19/h1-4,8,12,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).