(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid

C20H26N2O4 — CID 155531693

IUPAC(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CC[C@H](O)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-4-20(2,3)18-14(13-7-5-6-8-15(13)22-18)11-12-21-17(24)10-9-16(23)19(25)26/h4-8,16,22-23H,1,9-12H2,2-3H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyNXGGEMBPIKZQNL-INIZCTEOSA-N
MW358.44 g/mol
LogP2.52
Rot. Bonds9

About (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid

(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid (PubChem CID 155531693) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
PubChem CID155531693
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CC[C@H](O)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-4-20(2,3)18-14(13-7-5-6-8-15(13)22-18)11-12-21-17(24)10-9-16(23)19(25)26/h4-8,16,22-23H,1,9-12H2,2-3H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyNXGGEMBPIKZQNL-INIZCTEOSA-N
XLogP2.52
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid (CID 155531693) is (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid is C=CC(C)(C)c1[nH]c2ccccc2c1CCNC(=O)CC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The InChIKey is NXGGEMBPIKZQNL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-20(2,3)18-14(13-7-5-6-8-15(13)22-18)11-12-21-17(24)10-9-16(23)19(25)26/h4-8,16,22-23H,1,9-12H2,2-3H3,(H,21,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
(2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155531693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).