5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid

C14H18BrNO3 — CID 113440578

IUPAC5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-10(14(18)19)4-3-7-16-13(17)9-11-5-2-6-12(15)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZQQJFXYEJJAVED-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds7

About 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid

5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid (PubChem CID 113440578) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
PubChem CID113440578
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-10(14(18)19)4-3-7-16-13(17)9-11-5-2-6-12(15)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZQQJFXYEJJAVED-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.61
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

5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682556
N-(4-bromobutyl)-2-(3-bromophenyl)acetamide
CID 106845789
2-(3-bromophenyl)-N-propylacetamide
CID 4084138
2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
CID 55208949
N-(3-amino-3-phenylpropyl)-2-(3-bromophenyl)acetamide
CID 80506871
2-(3-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990659
2-(3-bromophenyl)-N-(5-chloropentyl)acetamide
CID 107320862
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
2-(3-bromophenyl)-N-hex-5-ynylacetamide
CID 103757951
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
2-(3-bromophenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 75419116
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid (CID 113440578) is 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is ZQQJFXYEJJAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(14(18)19)4-3-7-16-13(17)9-11-5-2-6-12(15)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 113440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).