(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate

C8H12N2O5 — CID 25245025

IUPAC(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1
InChIKeyIXTGTEFAVXEHRV-HRJJCQLASA-N
MW216.19 g/mol
LogP-3.81
Rot. Bonds5

About (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate

(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 25245025) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
PubChem CID25245025
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1
InChIKeyIXTGTEFAVXEHRV-HRJJCQLASA-N
XLogP-3.81
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-3.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate with MolForge

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Related Compounds

1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
CID 6438678
N(3)-fumaroyl-(S)-2,3-diaminopropanoate
CID 46926285
(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoate
CID 86583466
methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 127043293
methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 127043470
Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid
CID 6439164
2-[[2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479305
2-amino-3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 5882536
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 10448400
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 13875559
Glycyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine
CID 13875564
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 13875624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate (CID 25245025) is (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate is COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is IXTGTEFAVXEHRV-HRJJCQLASA-N. The full InChI is InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate?
(2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 216.19 g/mol, XLogP of -3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 25245025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).