2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid

C11H12N2O3 — CID 115343485

IUPAC2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
SMILESNc1cccc(/C=C/C(=O)NCC(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-9-3-1-2-8(6-9)4-5-10(14)13-7-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+
InChIKeySGBDCJUZSFXANM-SNAWJCMRSA-N
MW220.23 g/mol
LogP0.48
Rot. Bonds4

About 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 115343485) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
PubChem CID115343485
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
SMILESNc1cccc(/C=C/C(=O)NCC(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-9-3-1-2-8(6-9)4-5-10(14)13-7-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+
InChIKeySGBDCJUZSFXANM-SNAWJCMRSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.48
H-Bond Donors ≤ 53
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

(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
2-(3-naphthalen-2-ylprop-2-enoylamino)acetic acid
CID 175036011
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid (CID 115343485) is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid is Nc1cccc(/C=C/C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is SGBDCJUZSFXANM-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-9-3-1-2-8(6-9)4-5-10(14)13-7-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+.
What are the key properties of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 220.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 115343485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).