ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate

C15H16N2O4 — CID 14541488

IUPACethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H16N2O4/c1-3-21-15(20)9(2)17-14(19)13(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,16H,3H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyRBTRGKXMYUDWIA-VIFPVBQESA-N
MW288.30 g/mol
LogP1.42
Rot. Bonds5

About ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate

ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate (PubChem CID 14541488) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
PubChem CID14541488
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H16N2O4/c1-3-21-15(20)9(2)17-14(19)13(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,16H,3H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyRBTRGKXMYUDWIA-VIFPVBQESA-N
XLogP1.42
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate (CID 14541488) is ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
The InChIKey is RBTRGKXMYUDWIA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-21-15(20)9(2)17-14(19)13(18)11-8-16-12-7-5-4-6-10(11)12/h4-9,16H,3H2,1-2H3,(H,17,19)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate?
ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate has a molecular weight of 288.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propanoate is sourced from PubChem (CID 14541488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).