(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid

C12H11Cl2NO3 — CID 78972941

IUPAC(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyJABNJSBRENWXIR-SSDOTTSWSA-N
MW288.13 g/mol
LogP2.60
Rot. Bonds4

About (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid

(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid (PubChem CID 78972941) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
PubChem CID78972941
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyJABNJSBRENWXIR-SSDOTTSWSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.60
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

3-(2,3-dichlorophenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75616541
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 47112935
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
CID 79813497
(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205447
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid (CID 78972941) is (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid is C[C@@H](NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is JABNJSBRENWXIR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid?
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid has a molecular weight of 288.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 78972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).