4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid

C13H16BrNO4 — CID 174603528

IUPAC4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(N)(Br)CC(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16BrNO4/c1-13(14,15)7-10(11(16)17)12(18)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H,16,17)
InChIKeyOSNMYMMTJKTLTG-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.89
Rot. Bonds6

About 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid

4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid (PubChem CID 174603528) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
PubChem CID174603528
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(N)(Br)CC(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16BrNO4/c1-13(14,15)7-10(11(16)17)12(18)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H,16,17)
InChIKeyOSNMYMMTJKTLTG-UHFFFAOYSA-N
XLogP1.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2,3-diaminopropanoate
CID 19891176
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
CID 15631241
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid?
The IUPAC name of 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid (CID 174603528) is 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid.
What is the SMILES notation for 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid?
The canonical SMILES for 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid is CC(N)(Br)CC(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid?
The InChIKey is OSNMYMMTJKTLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(14,15)7-10(11(16)17)12(18)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid?
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid is sourced from PubChem (CID 174603528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).