2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid

C12H13NO5 — CID 5280527

IUPAC2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1cc(/C=C/C(=O)NCC(=O)O)ccc1O
InChIInChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+
InChIKeyCLGNQAIRBLDHIN-HWKANZROSA-N
MW251.24 g/mol
LogP0.61
Rot. Bonds5

About 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 5280527) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID5280527
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1cc(/C=C/C(=O)NCC(=O)O)ccc1O
InChIInChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+
InChIKeyCLGNQAIRBLDHIN-HWKANZROSA-N
XLogP0.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Feruloyltyramine
CID 5280537
Bis-ferulamidobutane
CID 5321825
N-Trans-Feruloyloctopamine
CID 24096391
Feruloyldopamine
CID 16119330
N-cis-Feruloyl tyramine
CID 6440659
Feruloylputrescine
CID 5281796
2,3-Pyrrolidinedione, 4-[(4-hydroxy-3-methoxyphenyl)methylene]-1-methyl-
CID 84572
4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 1549958
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 15086380
Ferulamide
CID 6433734
Cuscuta propenamide 1
CID 10403282
N-cis-Feruloylputrescine
CID 92339985

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (CID 5280527) is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is COc1cc(/C=C/C(=O)NCC(=O)O)ccc1O.
What is the InChIKey of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is CLGNQAIRBLDHIN-HWKANZROSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+.
What are the key properties of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 5280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).