6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid

C15H20BrNO3 — CID 60941635

IUPAC6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
SMILESCC(C)(NC(=O)CCCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-15(2,11-7-9-12(16)10-8-11)17-13(18)5-3-4-6-14(19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFUDHHSLNWOQJHV-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.45
Rot. Bonds7

About 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid

6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid (PubChem CID 60941635) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
PubChem CID60941635
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
SMILESCC(C)(NC(=O)CCCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-15(2,11-7-9-12(16)10-8-11)17-13(18)5-3-4-6-14(19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFUDHHSLNWOQJHV-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenyl)propan-2-yl]-4-hydroxybutanamide
CID 79203736
N-[2-(4-bromophenyl)propan-2-yl]-4-chlorobutanamide
CID 63308093
N-[2-(4-bromophenyl)propan-2-yl]-4-(methylamino)butanamide
CID 60842935
4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
CID 64896765
N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide
CID 174266948
3-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide
CID 54923979
N-[2-(4-bromophenyl)propan-2-yl]-3-thiophen-2-ylpropanamide
CID 39613953
N-[2-(4-bromophenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 64593022
3-bromo-N-(2-phenylpropan-2-yl)propanamide
CID 13142348
3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896073
4-amino-N-[2-(4-bromophenyl)propan-2-yl]-3-methylbutanamide
CID 81076217
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid (CID 60941635) is 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid is CC(C)(NC(=O)CCCCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid?
The InChIKey is FUDHHSLNWOQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,11-7-9-12(16)10-8-11)17-13(18)5-3-4-6-14(19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid?
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60941635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).