methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate

C17H20N2O3S — CID 74509719

IUPACmethyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H20N2O3S/c1-22-17(21)15(9-12-23-2)18-16(20)13-5-7-14(8-6-13)19-10-3-4-11-19/h3-8,10-11,15H,9,12H2,1-2H3,(H,18,20)
InChIKeyWROHEMMCXMFZDN-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.50
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate

methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate (PubChem CID 74509719) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
PubChem CID74509719
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H20N2O3S/c1-22-17(21)15(9-12-23-2)18-16(20)13-5-7-14(8-6-13)19-10-3-4-11-19/h3-8,10-11,15H,9,12H2,1-2H3,(H,18,20)
InChIKeyWROHEMMCXMFZDN-UHFFFAOYSA-N
XLogP2.50
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
CID 124661572
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
CID 71949726
N-(1-methoxypropan-2-yl)-4-pyrrol-1-ylbenzamide
CID 18161077
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate (CID 74509719) is methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate?
The InChIKey is WROHEMMCXMFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-17(21)15(9-12-23-2)18-16(20)13-5-7-14(8-6-13)19-10-3-4-11-19/h3-8,10-11,15H,9,12H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate has a molecular weight of 332.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate is sourced from PubChem (CID 74509719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).