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

C20H27N3O4 — CID 155537444

IUPAC(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
SMILESC=CC(C)(C)[C@@]1(CCNC(=O)CC[C@H](N)C(=O)O)C(=O)Nc2ccccc21
InChIInChI=1S/C20H27N3O4/c1-4-19(2,3)20(13-7-5-6-8-15(13)23-18(20)27)11-12-22-16(24)10-9-14(21)17(25)26/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,24)(H,23,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyVYFMZWTUDHSVAL-VBKZILBWSA-N
MW373.45 g/mol
LogP1.79
Rot. Bonds9

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

(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid (PubChem CID 155537444) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
PubChem CID155537444
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
SMILESC=CC(C)(C)[C@@]1(CCNC(=O)CC[C@H](N)C(=O)O)C(=O)Nc2ccccc21
InChIInChI=1S/C20H27N3O4/c1-4-19(2,3)20(13-7-5-6-8-15(13)23-18(20)27)11-12-22-16(24)10-9-14(21)17(25)26/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,24)(H,23,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyVYFMZWTUDHSVAL-VBKZILBWSA-N
XLogP1.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid (CID 155537444) is (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid is C=CC(C)(C)[C@@]1(CCNC(=O)CC[C@H](N)C(=O)O)C(=O)Nc2ccccc21.
What is the InChIKey of (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
The InChIKey is VYFMZWTUDHSVAL-VBKZILBWSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-19(2,3)20(13-7-5-6-8-15(13)23-18(20)27)11-12-22-16(24)10-9-14(21)17(25)26/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,24)(H,23,27)(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155537444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).