3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid

C14H16N2O5 — CID 23561542

IUPAC3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
SMILESC=C(C)C(=O)Nc1ccc(NC(C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C14H16N2O5/c1-8(2)12(17)16-10-6-4-9(5-7-10)15-11(13(18)19)14(20)21-3/h4-7,11,15H,1H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyLEILNMZXUCLVND-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.24
Rot. Bonds6

About 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid

3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid (PubChem CID 23561542) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
PubChem CID23561542
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid
SMILESC=C(C)C(=O)Nc1ccc(NC(C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C14H16N2O5/c1-8(2)12(17)16-10-6-4-9(5-7-10)15-11(13(18)19)14(20)21-3/h4-7,11,15H,1H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyLEILNMZXUCLVND-UHFFFAOYSA-N
XLogP1.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
methyl (E)-3-[4-(2-methylprop-2-enoylamino)phenyl]prop-2-enoate
CID 18329218
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
CID 139688693
2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
CID 23561546
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
N-[4-[[3,5-bis[bis[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-2-methylprop-2-enamide
CID 172831017
N-[4-[N-acetyl-4-(N-acetylanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 101072014
N-(3-methoxy-4-methylphenyl)-2-methylprop-2-enamide
CID 134123045

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid (CID 23561542) is 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid is C=C(C)C(=O)Nc1ccc(NC(C(=O)O)C(=O)OC)cc1.
What is the InChIKey of 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid?
The InChIKey is LEILNMZXUCLVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8(2)12(17)16-10-6-4-9(5-7-10)15-11(13(18)19)14(20)21-3/h4-7,11,15H,1H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid?
3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-(2-methylprop-2-enoylamino)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 23561542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).