3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid

C16H22N2O3 — CID 115343546

IUPAC3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)18(10-9-15(20)21)14(19)8-7-12-5-4-6-13(17)11-12/h4-8,11H,9-10,17H2,1-3H3,(H,20,21)/b8-7+
InChIKeyGSUJPDNQGCMPGG-BQYQJAHWSA-N
MW290.36 g/mol
LogP2.38
Rot. Bonds5

About 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid

3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid (PubChem CID 115343546) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
PubChem CID115343546
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)18(10-9-15(20)21)14(19)8-7-12-5-4-6-13(17)11-12/h4-8,11H,9-10,17H2,1-3H3,(H,20,21)/b8-7+
InChIKeyGSUJPDNQGCMPGG-BQYQJAHWSA-N
XLogP2.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.38
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-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 60825762
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 115344008
3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
CID 65349923
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(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-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 115343532

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid (CID 115343546) is 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid is CC(C)(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]-tert-butylamino]propanoic acid?
The InChIKey is GSUJPDNQGCMPGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)18(10-9-15(20)21)14(19)8-7-12-5-4-6-13(17)11-12/h4-8,11H,9-10,17H2,1-3H3,(H,20,21)/b8-7+.
What are the key properties of 3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid?
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.38, 5 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]-tert-butylamino]propanoic acid is sourced from PubChem (CID 115343546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).