2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione

C13H15N3O4 — CID 175303624

IUPAC2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione
SMILESNC(Cc1ccccc1)C(=O)O.O=c1[nH]cc[nH]c1=O
InChIInChI=1S/C9H11NO2.C4H4N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-3-4(8)6-2-1-5-3/h1-5,8H,6,10H2,(H,11,12);1-2H,(H,5,7)(H,6,8)
InChIKeyBFEFDDSTLDFSHQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.30
Rot. Bonds3

About 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione

2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione (PubChem CID 175303624) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione
PubChem CID175303624
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione
SMILESNC(Cc1ccccc1)C(=O)O.O=c1[nH]cc[nH]c1=O
InChIInChI=1S/C9H11NO2.C4H4N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-3-4(8)6-2-1-5-3/h1-5,8H,6,10H2,(H,11,12);1-2H,(H,5,7)(H,6,8)
InChIKeyBFEFDDSTLDFSHQ-UHFFFAOYSA-N
XLogP-0.30
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione (CID 175303624) is 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione is NC(Cc1ccccc1)C(=O)O.O=c1[nH]cc[nH]c1=O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione?
The InChIKey is BFEFDDSTLDFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H4N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-3-4(8)6-2-1-5-3/h1-5,8H,6,10H2,(H,11,12);1-2H,(H,5,7)(H,6,8).
What are the key properties of 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione?
2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione has a molecular weight of 277.28 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 175303624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).