(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid

C12H11Cl2NO3 — CID 78972903

IUPAC(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C=Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-11(16)3-2-8-4-9(13)6-10(14)5-8/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyGKGAWPIYZUGMNU-SSDOTTSWSA-N
MW288.13 g/mol
LogP2.60
Rot. Bonds4

About (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid

(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid (PubChem CID 78972903) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
PubChem CID78972903
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C=Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-11(16)3-2-8-4-9(13)6-10(14)5-8/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyGKGAWPIYZUGMNU-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

2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055769
(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352966
(E)-3-(3,5-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103741486
3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 81368501
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid (CID 78972903) is (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid is C[C@@H](NC(=O)C=Cc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is GKGAWPIYZUGMNU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-7(12(17)18)15-11(16)3-2-8-4-9(13)6-10(14)5-8/h2-7H,1H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid?
(2R)-2-[3-(3,5-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-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 78972903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).