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

C15H19NO3 — CID 43239772

IUPAC2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-11(2)13-7-4-12(5-8-13)6-9-14(17)16(3)10-15(18)19/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+
InChIKeyLEEOBJOKTQCOQX-RMKNXTFCSA-N
MW261.32 g/mol
LogP2.37
Rot. Bonds5

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

2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 43239772) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID43239772
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-11(2)13-7-4-12(5-8-13)6-9-14(17)16(3)10-15(18)19/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+
InChIKeyLEEOBJOKTQCOQX-RMKNXTFCSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.37
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-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid (CID 43239772) is 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid is CC(C)c1ccc(/C=C/C(=O)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is LEEOBJOKTQCOQX-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)13-7-4-12(5-8-13)6-9-14(17)16(3)10-15(18)19/h4-9,11H,10H2,1-3H3,(H,18,19)/b9-6+.
What are the key properties of 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 43239772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).