2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

C14H18N2O3 — CID 115343538

IUPAC2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)16(9-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,18,19)/b8-5+
InChIKeyOVRXBIDYJXMAGG-VMPITWQZSA-N
MW262.31 g/mol
LogP1.60
Rot. Bonds5

About 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 115343538) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID115343538
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)16(9-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,18,19)/b8-5+
InChIKeyOVRXBIDYJXMAGG-VMPITWQZSA-N
XLogP1.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (CID 115343538) is 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is OVRXBIDYJXMAGG-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)16(9-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9,15H2,1-2H3,(H,18,19)/b8-5+.
What are the key properties of 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 115343538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).