sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

C13H14NNaO4 — CID 23684634

IUPACsodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
SMILESCOC(=O)/C=C(\C)N[C@@H](C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H15NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-8,12,14H,1-2H3,(H,16,17);/q;+1/p-1/b9-8+;/t12-;/m1./s1
InChIKeyVWAWMPXOFHGGMY-UYZIEVLVSA-M
MW271.25 g/mol
LogP-2.85
Rot. Bonds5

About sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate (PubChem CID 23684634) has the molecular formula C13H14NNaO4 and a molecular weight of 271.25 g/mol. Its IUPAC name is sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namesodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
PubChem CID23684634
Molecular FormulaC13H14NNaO4
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Namesodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
SMILESCOC(=O)/C=C(\C)N[C@@H](C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H15NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-8,12,14H,1-2H3,(H,16,17);/q;+1/p-1/b9-8+;/t12-;/m1./s1
InChIKeyVWAWMPXOFHGGMY-UYZIEVLVSA-M
XLogP-2.85
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-2.85
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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Related Compounds

(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
CID 131883402
CID 131883402
sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
CID 5104696
sodium (2S,5R)-6-[[2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70509019
2-(4-hydroxyphenyl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]acetate;yttrium
CID 159631589
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
(2S)-2-(2-methoxyanilino)-2-phenylacetate
CID 7148257
(2S)-2-anilino-2-phenylacetate
CID 6993805
2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid
CID 5104697
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The IUPAC name of sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate (CID 23684634) is sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The canonical SMILES for sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate is COC(=O)/C=C(\C)N[C@@H](C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The InChIKey is VWAWMPXOFHGGMY-UYZIEVLVSA-M. The full InChI is InChI=1S/C13H15NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-8,12,14H,1-2H3,(H,16,17);/q;+1/p-1/b9-8+;/t12-;/m1./s1.
What are the key properties of sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate has a molecular weight of 271.25 g/mol, XLogP of -2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 23684634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).