(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate

C13H15NO4 — CID 58271791

IUPAC(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
SMILESCC(=O)C(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c1-8(15)12(16)7-10-4-2-9(3-5-10)6-11(14)13(17)18/h2-5,11H,6-7,14H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyWPEVQBBJASPKLX-NSHDSACASA-N
MW249.27 g/mol
LogP-1.71
Rot. Bonds6

About (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate

(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate (PubChem CID 58271791) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
PubChem CID58271791
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
SMILESCC(=O)C(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c1-8(15)12(16)7-10-4-2-9(3-5-10)6-11(14)13(17)18/h2-5,11H,6-7,14H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyWPEVQBBJASPKLX-NSHDSACASA-N
XLogP-1.71
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

L-Phenylalanine
CID 6140
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
p-Fluorophenylalanine
CID 4654
Endorphenyl
CID 6925665
Ibuprofen Lysine
CID 9841440
DL-alpha-Methylphenylalanine
CID 108055
L-p-Boronophenylalanine
CID 150315
4-fluoro-L-phenylalanine
CID 716312
Homophenylalanine, DL-
CID 102530
(S)-2-amino-4-phenylbutanoic acid
CID 2724505
4-Iodo-D-phenylalanine
CID 2733279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate (CID 58271791) is (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate is CC(=O)C(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate?
The InChIKey is WPEVQBBJASPKLX-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)12(16)7-10-4-2-9(3-5-10)6-11(14)13(17)18/h2-5,11H,6-7,14H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate has a molecular weight of 249.27 g/mol, XLogP of -1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate is sourced from PubChem (CID 58271791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).