(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C19H19ClFNO3S — CID 7906612

IUPAC(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)14-4-6-15(20)7-5-14)19(24)25-12-13-2-8-16(21)9-3-13/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeySMAWRHPNEQESPK-KRWDZBQOSA-N
MW395.88 g/mol
LogP4.07
Rot. Bonds8

About (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7906612) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7906612
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)14-4-6-15(20)7-5-14)19(24)25-12-13-2-8-16(21)9-3-13/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeySMAWRHPNEQESPK-KRWDZBQOSA-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-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906553
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8940677
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2535681
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7906612) is (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SMAWRHPNEQESPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c1-26-11-10-17(22-18(23)14-4-6-15(20)7-5-14)19(24)25-12-13-2-8-16(21)9-3-13/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-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 (4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).