(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid

C14H16N2O5 — CID 87588395

IUPAC(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
SMILESN[C@@H](CC(Cc1c[nH]c2ccccc12)C(=O)OO)C(=O)O
InChIInChI=1S/C14H16N2O5/c15-11(13(17)18)6-8(14(19)21-20)5-9-7-16-12-4-2-1-3-10(9)12/h1-4,7-8,11,16,20H,5-6,15H2,(H,17,18)/t8?,11-/m0/s1
InChIKeyDXLDDZZVOYEYNQ-LYNSQETBSA-N
MW292.29 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid

(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid (PubChem CID 87588395) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
PubChem CID87588395
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
SMILESN[C@@H](CC(Cc1c[nH]c2ccccc12)C(=O)OO)C(=O)O
InChIInChI=1S/C14H16N2O5/c15-11(13(17)18)6-8(14(19)21-20)5-9-7-16-12-4-2-1-3-10(9)12/h1-4,7-8,11,16,20H,5-6,15H2,(H,17,18)/t8?,11-/m0/s1
InChIKeyDXLDDZZVOYEYNQ-LYNSQETBSA-N
XLogP1.14
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S,4S)-2-amino-4-hydroxy-5-(1H-indol-3-yl)pentanoic acid;carbon dioxide
CID 159449428
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid (CID 87588395) is (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid is N[C@@H](CC(Cc1c[nH]c2ccccc12)C(=O)OO)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The InChIKey is DXLDDZZVOYEYNQ-LYNSQETBSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-11(13(17)18)6-8(14(19)21-20)5-9-7-16-12-4-2-1-3-10(9)12/h1-4,7-8,11,16,20H,5-6,15H2,(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 87588395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).