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

C13H14ClNO4 — CID 106108058

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-11(13(17)18)8-15-12(16)7-4-9-2-5-10(14)6-3-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b7-4+
InChIKeyJQCKHIQSXBDICP-QPJJXVBHSA-N
MW283.71 g/mol
LogP1.57
Rot. Bonds6

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

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid (PubChem CID 106108058) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
PubChem CID106108058
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-11(13(17)18)8-15-12(16)7-4-9-2-5-10(14)6-3-9/h2-7,11H,8H2,1H3,(H,15,16)(H,17,18)/b7-4+
InChIKeyJQCKHIQSXBDICP-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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
5-(4-chlorophenyl)-3-methoxypenta-2,4-dienoic acid
CID 71336819
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47123996
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
(E)-3-(4-chlorophenyl)-N-(methoxymethoxy)prop-2-enamide
CID 110495511
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid (CID 106108058) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid?
The InChIKey is JQCKHIQSXBDICP-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-11(13(17)18)8-15-12(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 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-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 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).