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

C15H20N2O3 — CID 115343544

IUPAC3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10-11H,8-9,16H2,1-2H3,(H,19,20)/b7-6+
InChIKeyMTIDEGMLFREGDX-VOTSOKGWSA-N
MW276.34 g/mol
LogP1.99
Rot. Bonds6

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

3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 115343544) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID115343544
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10-11H,8-9,16H2,1-2H3,(H,19,20)/b7-6+
InChIKeyMTIDEGMLFREGDX-VOTSOKGWSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
CID 115343546
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
(E)-3-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
CID 115343324
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
CID 115342801
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
CID 115343398
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 60825706
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 115343544) is 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is MTIDEGMLFREGDX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)17(9-8-15(19)20)14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10-11H,8-9,16H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 115343544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).