methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate

C15H21FN2O3S — CID 2032939

IUPACmethyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCCc1ccccc1F
InChIInChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-5-3-4-6-12(11)16/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyFAQOTFWYVFKIKU-ZDUSSCGKSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds8

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

methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2032939) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2032939
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Namemethyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCCc1ccccc1F
InChIInChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-5-3-4-6-12(11)16/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyFAQOTFWYVFKIKU-ZDUSSCGKSA-N
XLogP1.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

FM zwitterion
CID 7010505
methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate
CID 664355
N-[(2-fluorobenzyl)carbamoyl]-L-methionine
CID 664357
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-valine
CID 664542
(S)-3-Phenyl-2-(3-propyl-ureido)-propionic acid methyl ester
CID 1979191
(S)-methyl 2-(3-(2-fluorobenzyl)ureido)propanoate
CID 5389876
(S)-2-[3-(2-Fluoro-benzyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 7528800
(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate
CID 44629702
methyl N-{[2-(2-fluorophenyl)ethyl]carbamoyl}-L-phenylalaninate
CID 2004286
(R)-2-{3-[2-(4-Fluoro-phenyl)-ethyl]-ureido}-3-phenyl-propionic acid methyl ester
CID 2023071
methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 663624
(S)-2-(3-(4-fluorobenzyl)ureido)-4-(methylthio)butanoic acid
CID 664124

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate (CID 2032939) is methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)NCCc1ccccc1F.
What is the InChIKey of methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is FAQOTFWYVFKIKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-5-3-4-6-12(11)16/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 328.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).