methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate

C18H24N2O3S — CID 46992172

IUPACmethyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCn1c(C)cc2ccccc21
InChIInChI=1S/C18H24N2O3S/c1-13-12-14-6-4-5-7-16(14)20(13)10-8-17(21)19-15(9-11-24-3)18(22)23-2/h4-7,12,15H,8-11H2,1-3H3,(H,19,21)
InChIKeyZSGZXDQYLAJLBN-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate

methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate (PubChem CID 46992172) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate
PubChem CID46992172
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Namemethyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCn1c(C)cc2ccccc21
InChIInChI=1S/C18H24N2O3S/c1-13-12-14-6-4-5-7-16(14)20(13)10-8-17(21)19-15(9-11-24-3)18(22)23-2/h4-7,12,15H,8-11H2,1-3H3,(H,19,21)
InChIKeyZSGZXDQYLAJLBN-UHFFFAOYSA-N
XLogP2.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 124661124
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
CID 51065009
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate
CID 163060626
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate (CID 46992172) is methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CCn1c(C)cc2ccccc21.
What is the InChIKey of methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate?
The InChIKey is ZSGZXDQYLAJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-12-14-6-4-5-7-16(14)20(13)10-8-17(21)19-15(9-11-24-3)18(22)23-2/h4-7,12,15H,8-11H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate?
methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate has a molecular weight of 348.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 46992172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).