(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate

C7H9N2O5- — CID 46926285

IUPAC(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate
SMILES[NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1
InChIKeyFYPSRFSOOLJBNE-QPHDTYRISA-M
MW201.16 g/mol
LogP-5.23
Rot. Bonds5

About (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate

(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate (PubChem CID 46926285) has the molecular formula C7H9N2O5- and a molecular weight of 201.16 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate
PubChem CID46926285
Molecular FormulaC7H9N2O5-
Molecular Weight201.16 g/mol
Exact Mass201.05
IUPAC Name(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate
SMILES[NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1
InChIKeyFYPSRFSOOLJBNE-QPHDTYRISA-M
XLogP-5.23
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 5-5.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
CID 6438678
(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoate
CID 86583466
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid
CID 25245025
(2R)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292461
2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479304
N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid
CID 46926286
(2R)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426055
(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426257
methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 71664335
methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 118726792
2-Amino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 84033284

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate (CID 46926285) is (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate is [NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate?
The InChIKey is FYPSRFSOOLJBNE-QPHDTYRISA-M. The full InChI is InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1.
What are the key properties of (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate?
(E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate has a molecular weight of 201.16 g/mol, XLogP of -5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 46926285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).