2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

C15H19NO4 — CID 60830331

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-11(2)16(10-15(18)19)14(17)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+
InChIKeyJLOPKVLLUNFBBO-RMKNXTFCSA-N
MW277.32 g/mol
LogP2.03
Rot. Bonds6

About 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 60830331) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID60830331
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-11(2)16(10-15(18)19)14(17)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+
InChIKeyJLOPKVLLUNFBBO-RMKNXTFCSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.03
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-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
N-[4-(dimethylamino)butyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 162878387
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
(E)-N-ethyl-3-(4-methoxyphenyl)-N-(2-sulfanylpropyl)prop-2-enamide
CID 146661377

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (CID 60830331) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is COc1ccc(/C=C/C(=O)N(CC(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is JLOPKVLLUNFBBO-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)16(10-15(18)19)14(17)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60830331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).