sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate

C8H12NNaO4 — CID 134856550

IUPACsodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
SMILESCOC(=O)/C=C(/C)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13NO4.Na/c1-5(4-7(10)13-3)9-6(2)8(11)12;/h4,6,9H,1-3H3,(H,11,12);/q;+1/p-1/b5-4-;/t6-;/m0./s1
InChIKeyITUMJEBBUROULO-JWHMGBEISA-M
MW209.18 g/mol
LogP-4.20
Rot. Bonds4

About sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate

sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate (PubChem CID 134856550) has the molecular formula C8H12NNaO4 and a molecular weight of 209.18 g/mol. Its IUPAC name is sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
PubChem CID134856550
Molecular FormulaC8H12NNaO4
Molecular Weight209.18 g/mol
Exact Mass209.07
IUPAC Namesodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
SMILESCOC(=O)/C=C(/C)N[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13NO4.Na/c1-5(4-7(10)13-3)9-6(2)8(11)12;/h4,6,9H,1-3H3,(H,11,12);/q;+1/p-1/b5-4-;/t6-;/m0./s1
InChIKeyITUMJEBBUROULO-JWHMGBEISA-M
XLogP-4.20
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-4.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The IUPAC name of sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate (CID 134856550) is sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate.
What is the SMILES notation for sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The canonical SMILES for sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate is COC(=O)/C=C(/C)N[C@@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
The InChIKey is ITUMJEBBUROULO-JWHMGBEISA-M. The full InChI is InChI=1S/C8H13NO4.Na/c1-5(4-7(10)13-3)9-6(2)8(11)12;/h4,6,9H,1-3H3,(H,11,12);/q;+1/p-1/b5-4-;/t6-;/m0./s1.
What are the key properties of sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate?
sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate has a molecular weight of 209.18 g/mol, XLogP of -4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]propanoate is sourced from PubChem (CID 134856550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).