(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate

C14H12N2O6-2 — CID 90659281

IUPAC(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)CC1C(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t8?,10-/m0/s1
InChIKeySDOOMIWSQMGJCL-HTLJXXAVSA-L
MW304.26 g/mol
LogP-2.51
Rot. Bonds6

About (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate

(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate (PubChem CID 90659281) has the molecular formula C14H12N2O6-2 and a molecular weight of 304.26 g/mol. Its IUPAC name is (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate
PubChem CID90659281
Molecular FormulaC14H12N2O6-2
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)CC1C(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t8?,10-/m0/s1
InChIKeySDOOMIWSQMGJCL-HTLJXXAVSA-L
XLogP-2.51
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate (CID 90659281) is (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate is O=C([O-])C[C@H](NC(=O)CC1C(=O)Nc2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate?
The InChIKey is SDOOMIWSQMGJCL-HTLJXXAVSA-L. The full InChI is InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate?
(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate has a molecular weight of 304.26 g/mol, XLogP of -2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioate is sourced from PubChem (CID 90659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).