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

C15H16ClN3O4 — CID 69015701

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CC(Cl)C(=O)N1
InChIInChI=1S/C11H12N2O2.C4H4ClNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-2-1-3(7)6-4(2)8/h1-4,6,9,13H,5,12H2,(H,14,15);2H,1H2,(H,6,7,8)/t9-;/m0./s1
InChIKeyQJOGRPSZMXDSNP-FVGYRXGTSA-N
MW337.76 g/mol
LogP0.76
Rot. Bonds3

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione (PubChem CID 69015701) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione
PubChem CID69015701
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CC(Cl)C(=O)N1
InChIInChI=1S/C11H12N2O2.C4H4ClNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-2-1-3(7)6-4(2)8/h1-4,6,9,13H,5,12H2,(H,14,15);2H,1H2,(H,6,7,8)/t9-;/m0./s1
InChIKeyQJOGRPSZMXDSNP-FVGYRXGTSA-N
XLogP0.76
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
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CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
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2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione (CID 69015701) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CC(Cl)C(=O)N1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione?
The InChIKey is QJOGRPSZMXDSNP-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C4H4ClNO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;5-2-1-3(7)6-4(2)8/h1-4,6,9,13H,5,12H2,(H,14,15);2H,1H2,(H,6,7,8)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;3-chloropyrrolidine-2,5-dione has a molecular weight of 337.76 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 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;3-chloropyrrolidine-2,5-dione is sourced from PubChem (CID 69015701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).