4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

C14H15Cl2NO4 — CID 77110999

IUPAC4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C=Cc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-14(21,7-13(19)20)8-17-12(18)5-2-9-6-10(15)3-4-11(9)16/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyLUUZPYNKWLIDCN-UHFFFAOYSA-N
MW332.18 g/mol
LogP2.35
Rot. Bonds6

About 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 77110999) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID77110999
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C=Cc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-14(21,7-13(19)20)8-17-12(18)5-2-9-6-10(15)3-4-11(9)16/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyLUUZPYNKWLIDCN-UHFFFAOYSA-N
XLogP2.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933535
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465
3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112873
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (CID 77110999) is 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)C=Cc1cc(Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is LUUZPYNKWLIDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-14(21,7-13(19)20)8-17-12(18)5-2-9-6-10(15)3-4-11(9)16/h2-6,21H,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 332.18 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 77110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).