3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid

C17H19N3O4 — CID 54209829

IUPAC3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC(c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C17H19N3O4/c1-9(11-8-18-12-5-3-2-4-10(11)12)15-17(24)19-13(16(23)20-15)6-7-14(21)22/h2-5,8-9,13,15,18H,6-7H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t9?,13-,15-/m1/s1
InChIKeyPVDZFHFYICFMPC-IVQNAXQPSA-N
MW329.36 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid

3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid (PubChem CID 54209829) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid
PubChem CID54209829
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC(c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C17H19N3O4/c1-9(11-8-18-12-5-3-2-4-10(11)12)15-17(24)19-13(16(23)20-15)6-7-14(21)22/h2-5,8-9,13,15,18H,6-7H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t9?,13-,15-/m1/s1
InChIKeyPVDZFHFYICFMPC-IVQNAXQPSA-N
XLogP1.12
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione
CID 54467381
N-[3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propyl]acetamide
CID 54514745
(4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
CID 11240205
2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid
CID 169492632
(2S)-2-[(1S)-1-(1H-indol-3-yl)ethyl]-5-(methylamino)-1,2-dihydropyrrol-3-one
CID 101192778
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 101159873
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10556386

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid (CID 54209829) is 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid is CC(c1c[nH]c2ccccc12)[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The InChIKey is PVDZFHFYICFMPC-IVQNAXQPSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9(11-8-18-12-5-3-2-4-10(11)12)15-17(24)19-13(16(23)20-15)6-7-14(21)22/h2-5,8-9,13,15,18H,6-7H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t9?,13-,15-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid?
3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 54209829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).