(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate

C14H12N2O7-2 — CID 126961005

IUPAC(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)CC1(O)C(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2/t9-,14?/m0/s1
InChIKeyQMZGZQXNSUNJEY-CUVJYRNJSA-L
MW320.26 g/mol
LogP-3.41
Rot. Bonds6

About (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate

(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate (PubChem CID 126961005) has the molecular formula C14H12N2O7-2 and a molecular weight of 320.26 g/mol. Its IUPAC name is (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate
PubChem CID126961005
Molecular FormulaC14H12N2O7-2
Molecular Weight320.26 g/mol
Exact Mass320.07
IUPAC Name(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)CC1(O)C(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2/t9-,14?/m0/s1
InChIKeyQMZGZQXNSUNJEY-CUVJYRNJSA-L
XLogP-3.41
TPSA158.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-3.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate (CID 126961005) is (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate is O=C([O-])C[C@H](NC(=O)CC1(O)C(=O)Nc2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate?
The InChIKey is QMZGZQXNSUNJEY-CUVJYRNJSA-L. The full InChI is InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2/t9-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate?
(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate has a molecular weight of 320.26 g/mol, XLogP of -3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioate is sourced from PubChem (CID 126961005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).