methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate

C18H23N3O4 — CID 91638079

IUPACmethyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1ccc2c(NC(C)=O)cccc21)C(C)C
InChIInChI=1S/C18H23N3O4/c1-11(2)17(18(24)25-4)20-16(23)10-21-9-8-13-14(19-12(3)22)6-5-7-15(13)21/h5-9,11,17H,10H2,1-4H3,(H,19,22)(H,20,23)/t17-/m0/s1
InChIKeyKBRKUODXQGSCLK-KRWDZBQOSA-N
MW345.40 g/mol
LogP1.91
Rot. Bonds6

About methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 91638079) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
PubChem CID91638079
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1ccc2c(NC(C)=O)cccc21)C(C)C
InChIInChI=1S/C18H23N3O4/c1-11(2)17(18(24)25-4)20-16(23)10-21-9-8-13-14(19-12(3)22)6-5-7-15(13)21/h5-9,11,17H,10H2,1-4H3,(H,19,22)(H,20,23)/t17-/m0/s1
InChIKeyKBRKUODXQGSCLK-KRWDZBQOSA-N
XLogP1.91
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate (CID 91638079) is methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cn1ccc2c(NC(C)=O)cccc21)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is KBRKUODXQGSCLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)17(18(24)25-4)20-16(23)10-21-9-8-13-14(19-12(3)22)6-5-7-15(13)21/h5-9,11,17H,10H2,1-4H3,(H,19,22)(H,20,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 345.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91638079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).