2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

C16H20ClNO3 — CID 76949973

IUPAC2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-5-18(16(3,4)15(20)21)14(19)9-8-12-7-6-11(2)13(17)10-12/h6-10H,5H2,1-4H3,(H,20,21)
InChIKeyHNXQEINTSQCTOA-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 76949973) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
PubChem CID76949973
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-5-18(16(3,4)15(20)21)14(19)9-8-12-7-6-11(2)13(17)10-12/h6-10H,5H2,1-4H3,(H,20,21)
InChIKeyHNXQEINTSQCTOA-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(3-phenylprop-2-enoyl)amino]-2-methylpropanoic acid
CID 76949889
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915340
3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109120
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (CID 76949973) is 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is HNXQEINTSQCTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-5-18(16(3,4)15(20)21)14(19)9-8-12-7-6-11(2)13(17)10-12/h6-10H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).