2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate

C13H14NO4- — CID 7784434

IUPAC2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate
SMILESCC/C(=C\c1cccc(O)c1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-10(13(18)14-8-12(16)17)6-9-4-3-5-11(15)7-9/h3-7,15H,2,8H2,1H3,(H,14,18)(H,16,17)/p-1/b10-6+
InChIKeyDUOJSDXPYDWCRW-UXBLZVDNSA-M
MW248.26 g/mol
LogP0.05
Rot. Bonds5

About 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate

2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate (PubChem CID 7784434) has the molecular formula C13H14NO4- and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate
PubChem CID7784434
Molecular FormulaC13H14NO4-
Molecular Weight248.26 g/mol
Exact Mass248.09
IUPAC Name2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate
SMILESCC/C(=C\c1cccc(O)c1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C13H15NO4/c1-2-10(13(18)14-8-12(16)17)6-9-4-3-5-11(15)7-9/h3-7,15H,2,8H2,1H3,(H,14,18)(H,16,17)/p-1/b10-6+
InChIKeyDUOJSDXPYDWCRW-UXBLZVDNSA-M
XLogP0.05
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(2-anilino-2-oxoethyl)-2-benzylidenebutanamide
CID 110304578
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
(2E)-2-benzylidene-N-(4-methoxybutyl)butanamide
CID 110617152
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide
CID 110615408
2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid
CID 139627310
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
(2E)-2-benzylidene-N-(furan-2-ylmethyl)butanamide
CID 110298754
methyl 3-(3-hydroxyphenyl)-2-(methoxyamino)prop-2-enoate
CID 57111234
3-[(E)-2-pyridin-4-ylbut-1-enyl]phenol
CID 6172556
zinc;phenol;propanoate
CID 174753936

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate?
The IUPAC name of 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate (CID 7784434) is 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate?
The canonical SMILES for 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate is CC/C(=C\c1cccc(O)c1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate?
The InChIKey is DUOJSDXPYDWCRW-UXBLZVDNSA-M. The full InChI is InChI=1S/C13H15NO4/c1-2-10(13(18)14-8-12(16)17)6-9-4-3-5-11(15)7-9/h3-7,15H,2,8H2,1H3,(H,14,18)(H,16,17)/p-1/b10-6+.
What are the key properties of 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate?
2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate has a molecular weight of 248.26 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[(3-hydroxyphenyl)methylidene]butanoyl]amino]acetate is sourced from PubChem (CID 7784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).