methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate

C23H26N2O4 — CID 124845049

IUPACmethyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(C)C
InChIInChI=1S/C23H26N2O4/c1-16(2)22(23(27)28-3)24-21(26)14-25-12-11-18-9-10-19(13-20(18)25)29-15-17-7-5-4-6-8-17/h4-13,16,22H,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyHFIDTEFOWCLLKQ-JOCHJYFZSA-N
MW394.47 g/mol
LogP3.53
Rot. Bonds8

About methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate

methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate (PubChem CID 124845049) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate
PubChem CID124845049
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(C)C
InChIInChI=1S/C23H26N2O4/c1-16(2)22(23(27)28-3)24-21(26)14-25-12-11-18-9-10-19(13-20(18)25)29-15-17-7-5-4-6-8-17/h4-13,16,22H,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyHFIDTEFOWCLLKQ-JOCHJYFZSA-N
XLogP3.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate with MolForge

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Related Compounds

2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
CID 75117736
2-(6-methylindol-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62023194
2-(5-phenylmethoxyindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 45493262
methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 91638079
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800
2-(6-aminoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 61489016
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate (CID 124845049) is methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate is COC(=O)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate?
The InChIKey is HFIDTEFOWCLLKQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(2)22(23(27)28-3)24-21(26)14-25-12-11-18-9-10-19(13-20(18)25)29-15-17-7-5-4-6-8-17/h4-13,16,22H,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate has a molecular weight of 394.47 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 124845049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).