2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid

C16H21NO4 — CID 61012752

IUPAC2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C16H21NO4/c1-4-9-17(11-16(19)20)15(18)8-6-13-10-12(2)5-7-14(13)21-3/h5-8,10H,4,9,11H2,1-3H3,(H,19,20)/b8-6+
InChIKeyNPEZPUFCQHPUNN-SOFGYWHQSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds7

About 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61012752) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61012752
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C16H21NO4/c1-4-9-17(11-16(19)20)15(18)8-6-13-10-12(2)5-7-14(13)21-3/h5-8,10H,4,9,11H2,1-3H3,(H,19,20)/b8-6+
InChIKeyNPEZPUFCQHPUNN-SOFGYWHQSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxy-5-methylbenzoyl)-propylamino]acetic acid
CID 61008916
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 60559301
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126789602
2-methoxy-5-methyl-N,N-dipropylbenzamide
CID 110761077
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid (CID 61012752) is 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1cc(C)ccc1OC.
What is the InChIKey of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is NPEZPUFCQHPUNN-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-9-17(11-16(19)20)15(18)8-6-13-10-12(2)5-7-14(13)21-3/h5-8,10H,4,9,11H2,1-3H3,(H,19,20)/b8-6+.
What are the key properties of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61012752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).