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

C16H21NO4 — CID 60830744

IUPAC3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCOc1ccccc1/C=C/C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C16H21NO4/c1-12(2)17(11-10-16(19)20)15(18)9-8-13-6-4-5-7-14(13)21-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)/b9-8+
InChIKeyZJUKVZOHJASCMJ-CMDGGOBGSA-N
MW291.35 g/mol
LogP2.42
Rot. Bonds7

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

3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830744) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID60830744
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCOc1ccccc1/C=C/C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C16H21NO4/c1-12(2)17(11-10-16(19)20)15(18)9-8-13-6-4-5-7-14(13)21-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)/b9-8+
InChIKeyZJUKVZOHJASCMJ-CMDGGOBGSA-N
XLogP2.42
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 ≤ 52.42
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

3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-N-benzyl-N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 78854558
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
2-[ethyl-[3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 76949869
3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 10568068
3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65057113
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
2-[2-carboxyethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324908
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 60830744) is 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is COc1ccccc1/C=C/C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZJUKVZOHJASCMJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(2)17(11-10-16(19)20)15(18)9-8-13-6-4-5-7-14(13)21-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)/b9-8+.
What are the key properties of 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).