(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid

C14H14N2O6 — CID 10173410

IUPAC(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
SMILESO=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)=N\O
InChIInChI=1S/C14H14N2O6/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20)/b16-11-/t14-/m1/s1
InChIKeyWDEFNCASYWIAKD-VQCBNXJZSA-N
MW306.27 g/mol
LogP0.83
Rot. Bonds6

About (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid

(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid (PubChem CID 10173410) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid.

Molecular Properties

Compound Name(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
PubChem CID10173410
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
SMILESO=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)=N\O
InChIInChI=1S/C14H14N2O6/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20)/b16-11-/t14-/m1/s1
InChIKeyWDEFNCASYWIAKD-VQCBNXJZSA-N
XLogP0.83
TPSA143.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 102484724
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
CID 130005249
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
CID 87710053
CID 87710053
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

Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The IUPAC name of (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid (CID 10173410) is (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid.
What is the SMILES notation for (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The canonical SMILES for (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid is O=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)=N\O.
What is the InChIKey of (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The InChIKey is WDEFNCASYWIAKD-VQCBNXJZSA-N. The full InChI is InChI=1S/C14H14N2O6/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20)/b16-11-/t14-/m1/s1.
What are the key properties of (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid?
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid has a molecular weight of 306.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid is sourced from PubChem (CID 10173410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).