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

C14H14N2O7 — CID 11771619

IUPAC(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid
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)/t9-,14?/m0/s1
InChIKeyQMZGZQXNSUNJEY-CUVJYRNJSA-N
MW322.27 g/mol
LogP-0.74
Rot. Bonds6

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

(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid (PubChem CID 11771619) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid
PubChem CID11771619
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid
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)/t9-,14?/m0/s1
InChIKeyQMZGZQXNSUNJEY-CUVJYRNJSA-N
XLogP-0.74
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid (CID 11771619) is (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid 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]butanedioic acid?
The InChIKey is QMZGZQXNSUNJEY-CUVJYRNJSA-N. 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)/t9-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid has a molecular weight of 322.27 g/mol, XLogP of -0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 5 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]butanedioic acid is sourced from PubChem (CID 11771619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).