(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C21H24FNO4S — CID 7982860

IUPAC(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](CCSC)NC(=O)c2cccc(C)c2)cc1F
InChIInChI=1S/C21H24FNO4S/c1-14-5-4-6-16(11-14)20(24)23-18(9-10-28-3)21(25)27-13-15-7-8-19(26-2)17(22)12-15/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyBEYGVRAEPAUYRL-GOSISDBHSA-N
MW405.49 g/mol
LogP3.74
Rot. Bonds9

About (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982860) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982860
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](CCSC)NC(=O)c2cccc(C)c2)cc1F
InChIInChI=1S/C21H24FNO4S/c1-14-5-4-6-16(11-14)20(24)23-18(9-10-28-3)21(25)27-13-15-7-8-19(26-2)17(22)12-15/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyBEYGVRAEPAUYRL-GOSISDBHSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2424299
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982862
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580306

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982860) is (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccc(COC(=O)[C@@H](CCSC)NC(=O)c2cccc(C)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is BEYGVRAEPAUYRL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-14-5-4-6-16(11-14)20(24)23-18(9-10-28-3)21(25)27-13-15-7-8-19(26-2)17(22)12-15/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 405.49 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).