methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

C16H22N2O4 — CID 94824119

IUPACmethyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)C(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C16H22N2O4/c1-9(16(21)22-4)8-18(3)15(20)14-10(2)13-11(17-14)6-5-7-12(13)19/h9,17H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyPIQJWPAQVXPCNC-VIFPVBQESA-N
MW306.36 g/mol
LogP1.72
Rot. Bonds4

About methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (PubChem CID 94824119) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
PubChem CID94824119
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)C(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C16H22N2O4/c1-9(16(21)22-4)8-18(3)15(20)14-10(2)13-11(17-14)6-5-7-12(13)19/h9,17H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyPIQJWPAQVXPCNC-VIFPVBQESA-N
XLogP1.72
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (CID 94824119) is methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is COC(=O)[C@@H](C)CN(C)C(=O)c1[nH]c2c(c1C)C(=O)CCC2.
What is the InChIKey of methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The InChIKey is PIQJWPAQVXPCNC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9(16(21)22-4)8-18(3)15(20)14-10(2)13-11(17-14)6-5-7-12(13)19/h9,17H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate has a molecular weight of 306.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[methyl-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 94824119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).