(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione

C15H16BrN3O4 — CID 87202822

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1Br
InChIInChI=1S/C11H12N2O2.C4H4BrNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-6-3(7)1-2-4(6)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2H2/t9-;/m0./s1
InChIKeyWWEWOTDTVOZQFB-FVGYRXGTSA-N
MW382.21 g/mol
LogP1.57
Rot. Bonds3

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione (PubChem CID 87202822) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione
PubChem CID87202822
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1Br
InChIInChI=1S/C11H12N2O2.C4H4BrNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-6-3(7)1-2-4(6)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2H2/t9-;/m0./s1
InChIKeyWWEWOTDTVOZQFB-FVGYRXGTSA-N
XLogP1.57
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione (CID 87202822) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1Br.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione?
The InChIKey is WWEWOTDTVOZQFB-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C4H4BrNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-6-3(7)1-2-4(6)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2H2/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione has a molecular weight of 382.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-bromopyrrolidine-2,5-dione is sourced from PubChem (CID 87202822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).