ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid

C20H27NO9 — CID 88844476

IUPACethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
SMILESCCOC(=O)/C=C(\C)NC(C(=O)O)c1ccccc1.CCOC(=O)OC(=O)OCC
InChIInChI=1S/C14H17NO4.C6H10O5/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;1-3-9-5(7)11-6(8)10-4-2/h4-9,13,15H,3H2,1-2H3,(H,17,18);3-4H2,1-2H3/b10-9+;
InChIKeyNYSLNRTXDFJLDW-RRABGKBLSA-N
MW425.43 g/mol
LogP3.18
Rot. Bonds8

About ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid

ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid (PubChem CID 88844476) has the molecular formula C20H27NO9 and a molecular weight of 425.43 g/mol. Its IUPAC name is ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Nameethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
PubChem CID88844476
Molecular FormulaC20H27NO9
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Nameethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
SMILESCCOC(=O)/C=C(\C)NC(C(=O)O)c1ccccc1.CCOC(=O)OC(=O)OCC
InChIInChI=1S/C14H17NO4.C6H10O5/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;1-3-9-5(7)11-6(8)10-4-2/h4-9,13,15H,3H2,1-2H3,(H,17,18);3-4H2,1-2H3/b10-9+;
InChIKeyNYSLNRTXDFJLDW-RRABGKBLSA-N
XLogP3.18
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
CID 70589805
2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
CID 70589804
CID 70551914
CID 70551914
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 102269127
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 11792012
sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 23684634
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid
CID 86736919

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The IUPAC name of ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid (CID 88844476) is ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid.
What is the SMILES notation for ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The canonical SMILES for ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid is CCOC(=O)/C=C(\C)NC(C(=O)O)c1ccccc1.CCOC(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
The InChIKey is NYSLNRTXDFJLDW-RRABGKBLSA-N. The full InChI is InChI=1S/C14H17NO4.C6H10O5/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;1-3-9-5(7)11-6(8)10-4-2/h4-9,13,15H,3H2,1-2H3,(H,17,18);3-4H2,1-2H3/b10-9+;.
What are the key properties of ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid?
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid has a molecular weight of 425.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 88844476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).