(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid

C16H16N2O3 — CID 170603679

IUPAC(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid
SMILESC/C(N)=C(\C(=O)O)c1cc(OCc2ccccc2)ccn1
InChIInChI=1S/C16H16N2O3/c1-11(17)15(16(19)20)14-9-13(7-8-18-14)21-10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,19,20)/b15-11+
InChIKeyFSVZXMSRQJTYJW-RVDMUPIBSA-N
MW284.32 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid

(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid (PubChem CID 170603679) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid
PubChem CID170603679
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid
SMILESC/C(N)=C(\C(=O)O)c1cc(OCc2ccccc2)ccn1
InChIInChI=1S/C16H16N2O3/c1-11(17)15(16(19)20)14-9-13(7-8-18-14)21-10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,19,20)/b15-11+
InChIKeyFSVZXMSRQJTYJW-RVDMUPIBSA-N
XLogP2.43
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.43
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

1-(4-phenylmethoxy-2-pyridinyl)ethanone
CID 151357228
(4-phenylmethoxy-2-pyridinyl) carbamate
CID 175517268
2-oxo-3-(4-phenylmethoxy-2-pyridinyl)propanoic acid
CID 91387791
2-ethyl-4-phenylmethoxypyridine
CID 130153338
ethyl 5-phenylmethoxypyridazine-3-carboxylate
CID 137332806
ethyl 6-acetyl-4-phenylmethoxypyridine-2-carboxylate
CID 90294474
1-[4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propan-1-one
CID 160513371
2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine
CID 138675989
4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-pyridinyl]pyridine
CID 102467208
2-[(4-methylphenyl)methoxy]-4-phenylmethoxypyridine
CID 67304946
N-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4-phenylmethoxypyridine-2-carboxamide
CID 167761492
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid?
The IUPAC name of (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid (CID 170603679) is (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid is C/C(N)=C(\C(=O)O)c1cc(OCc2ccccc2)ccn1.
What is the InChIKey of (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid?
The InChIKey is FSVZXMSRQJTYJW-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(17)15(16(19)20)14-9-13(7-8-18-14)21-10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,19,20)/b15-11+.
What are the key properties of (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid?
(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid is sourced from PubChem (CID 170603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).