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

C14H17NO3 — CID 43239068

IUPAC2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccc(/C=C/C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-5+
InChIKeySXORWMWWBSWEDG-VMPITWQZSA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds5

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

2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 43239068) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID43239068
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)c1ccc(/C=C/C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-5+
InChIKeySXORWMWWBSWEDG-VMPITWQZSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873640
(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 113466047
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid (CID 43239068) is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid is CC(C)c1ccc(/C=C/C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is SXORWMWWBSWEDG-VMPITWQZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/b8-5+.
What are the key properties of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 247.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 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]amino]acetic acid is sourced from PubChem (CID 43239068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).