methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate

C19H25N3O5S — CID 9427205

IUPACmethyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-27-19(26)15(9-11-28-2)21-16(23)12-20-18(25)13-5-7-14(8-6-13)22-10-3-4-17(22)24/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,23)/t15-/m1/s1
InChIKeyANHYXNOLZNKHMH-OAHLLOKOSA-N
MW407.49 g/mol
LogP0.95
Rot. Bonds9

About methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate

methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate (PubChem CID 9427205) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
PubChem CID9427205
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namemethyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-27-19(26)15(9-11-28-2)21-16(23)12-20-18(25)13-5-7-14(8-6-13)22-10-3-4-17(22)24/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,23)/t15-/m1/s1
InChIKeyANHYXNOLZNKHMH-OAHLLOKOSA-N
XLogP0.95
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
N-[2-oxo-2-(pentan-2-ylamino)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46700707
methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 9427181
N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51218960
N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47837776
N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9163432
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 18271840
N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9368233
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9039877
N-[2-(3-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24535918
N-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27783131

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate (CID 9427205) is methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate is COC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate?
The InChIKey is ANHYXNOLZNKHMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-27-19(26)15(9-11-28-2)21-16(23)12-20-18(25)13-5-7-14(8-6-13)22-10-3-4-17(22)24/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,23)/t15-/m1/s1.
What are the key properties of methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate?
methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate has a molecular weight of 407.49 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 9427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).