methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate

C18H19N3O3S — CID 8016269

IUPACmethyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H19N3O3S/c1-24-18(23)14(7-8-25-2)21-17(22)15-9-12-11-5-3-4-6-13(11)20-16(12)10-19-15/h3-6,9-10,14,20H,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyVYTDVVGLYAAFPS-AWEZNQCLSA-N
MW357.44 g/mol
LogP2.74
Rot. Bonds6

About methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate

methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate (PubChem CID 8016269) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate
PubChem CID8016269
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H19N3O3S/c1-24-18(23)14(7-8-25-2)21-17(22)15-9-12-11-5-3-4-6-13(11)20-16(12)10-19-15/h3-6,9-10,14,20H,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyVYTDVVGLYAAFPS-AWEZNQCLSA-N
XLogP2.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate (CID 8016269) is methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate is COC(=O)[C@H](CCSC)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate?
The InChIKey is VYTDVVGLYAAFPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-24-18(23)14(7-8-25-2)21-17(22)15-9-12-11-5-3-4-6-13(11)20-16(12)10-19-15/h3-6,9-10,14,20H,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate?
methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate has a molecular weight of 357.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)butanoate is sourced from PubChem (CID 8016269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).