(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate

C19H19ClFNO3S — CID 7191215

IUPAC(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)13-6-3-2-4-7-13)19(24)25-12-14-15(20)8-5-9-16(14)21/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyVNJHZUMUEWMQKB-QGZVFWFLSA-N
MW395.88 g/mol
LogP4.07
Rot. Bonds8

About (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate

(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7191215) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7191215
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)13-6-3-2-4-7-13)19(24)25-12-14-15(20)8-5-9-16(14)21/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyVNJHZUMUEWMQKB-QGZVFWFLSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
(2-chloro-6-fluorophenyl)methyl 2-benzamidoacetate
CID 954138
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 7191215) is (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is VNJHZUMUEWMQKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)13-6-3-2-4-7-13)19(24)25-12-14-15(20)8-5-9-16(14)21/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate?
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 395.88 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7191215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).