(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid

C14H13NO6 — CID 11601732

IUPAC(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
SMILESO=C(O)C(=O)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO6/c16-11(12(17)18)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21H,5-6H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeySLWQCDYJBNGHQV-CQSZACIVSA-N
MW291.26 g/mol
LogP0.57
Rot. Bonds6

About (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid

(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid (PubChem CID 11601732) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
PubChem CID11601732
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
SMILESO=C(O)C(=O)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO6/c16-11(12(17)18)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21H,5-6H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeySLWQCDYJBNGHQV-CQSZACIVSA-N
XLogP0.57
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
CID 87710053
CID 87710053
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 102484724
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid?
The IUPAC name of (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid (CID 11601732) is (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid?
The canonical SMILES for (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid is O=C(O)C(=O)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid?
The InChIKey is SLWQCDYJBNGHQV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13NO6/c16-11(12(17)18)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21H,5-6H2,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid?
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid has a molecular weight of 291.26 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid is sourced from PubChem (CID 11601732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).