methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate

C14H18BrNO3 — CID 531408

IUPACmethyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyRIYQPKDTWIBZHR-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate

methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate (PubChem CID 531408) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate
PubChem CID531408
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyRIYQPKDTWIBZHR-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate (CID 531408) is methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The InChIKey is RIYQPKDTWIBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate has a molecular weight of 328.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).