2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid

C17H23NO3 — CID 61012490

IUPAC2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-11-18(12-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+
InChIKeyJUJSWUUKCCNIAD-JXMROGBWSA-N
MW289.38 g/mol
LogP3.15
Rot. Bonds7

About 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61012490) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61012490
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-11-18(12-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+
InChIKeyJUJSWUUKCCNIAD-JXMROGBWSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid (CID 61012490) is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is JUJSWUUKCCNIAD-JXMROGBWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-11-18(12-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).