2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

C12H12ClNO3 — CID 19176841

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)(H,16,17)/b7-4+
InChIKeyAXXDRUBCKJYEBA-QPJJXVBHSA-N
MW253.69 g/mol
LogP1.94
Rot. Bonds4

About 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 19176841) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID19176841
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)(H,16,17)/b7-4+
InChIKeyAXXDRUBCKJYEBA-QPJJXVBHSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.94
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

(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
(E)-3-(4-chlorophenyl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43915668
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (CID 19176841) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is AXXDRUBCKJYEBA-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)(H,16,17)/b7-4+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 19176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).