4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

C15H18BrNO4 — CID 77111000

IUPAC4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-3-4-11(12(16)7-10)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKRALKFXMJIHARX-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.11
Rot. Bonds6

About 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 77111000) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID77111000
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-3-4-11(12(16)7-10)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKRALKFXMJIHARX-UHFFFAOYSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (CID 77111000) is 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is Cc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)c(Br)c1.
What is the InChIKey of 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is KRALKFXMJIHARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-3-4-11(12(16)7-10)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 77111000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).