(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid

C7H10N2O5 — CID 46926286

IUPAC(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid
SMILESN[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)/b2-1+/t4-/m0/s1
InChIKeyFYPSRFSOOLJBNE-QPHDTYRISA-N
MW202.17 g/mol
LogP-1.84
Rot. Bonds5

About (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 46926286) has the molecular formula C7H10N2O5 and a molecular weight of 202.17 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid
PubChem CID46926286
Molecular FormulaC7H10N2O5
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid
SMILESN[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)/b2-1+/t4-/m0/s1
InChIKeyFYPSRFSOOLJBNE-QPHDTYRISA-N
XLogP-1.84
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid (CID 46926286) is (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid is N[C@@H](CNC(=O)/C=C/C(=O)O)C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FYPSRFSOOLJBNE-QPHDTYRISA-N. 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)/b2-1+/t4-/m0/s1.
What are the key properties of (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 202.17 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 46926286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).