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

C13H14ClNO4 — CID 81080270

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-8-11(13(17)18)15-12(16)7-4-9-2-5-10(14)6-3-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b7-4+
InChIKeyYNKOJFGTKNDOKG-QPJJXVBHSA-N
MW283.71 g/mol
LogP1.57
Rot. Bonds6

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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid (PubChem CID 81080270) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
PubChem CID81080270
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-8-11(13(17)18)15-12(16)7-4-9-2-5-10(14)6-3-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b7-4+
InChIKeyYNKOJFGTKNDOKG-QPJJXVBHSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
2-[[2-(4-chlorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 81077193
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid (CID 81080270) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid?
The InChIKey is YNKOJFGTKNDOKG-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-8-11(13(17)18)15-12(16)7-4-9-2-5-10(14)6-3-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b7-4+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81080270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).