3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid

C22H26BrNO5 — CID 56986499

IUPAC3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
SMILESO=CN(OCc1ccccc1)C(Cc1ccc(OCCCCCBr)cc1)C(=O)O
InChIInChI=1S/C22H26BrNO5/c23-13-5-2-6-14-28-20-11-9-18(10-12-20)15-21(22(26)27)24(17-25)29-16-19-7-3-1-4-8-19/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,26,27)
InChIKeyVCOSHOKHWITKIR-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.22
Rot. Bonds14

About 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid

3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid (PubChem CID 56986499) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
PubChem CID56986499
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
SMILESO=CN(OCc1ccccc1)C(Cc1ccc(OCCCCCBr)cc1)C(=O)O
InChIInChI=1S/C22H26BrNO5/c23-13-5-2-6-14-28-20-11-9-18(10-12-20)15-21(22(26)27)24(17-25)29-16-19-7-3-1-4-8-19/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,26,27)
InChIKeyVCOSHOKHWITKIR-UHFFFAOYSA-N
XLogP4.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(3,5-dimethylpiperazin-1-yl)butoxy]phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid
CID 57224597
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
CID 10121778
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
1-(5-bromopentoxy)-4-[(E)-3,4-diphenylbut-2-enyl]benzene
CID 67642835
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
CID 102386596
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
CID 90804572

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The IUPAC name of 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid (CID 56986499) is 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The canonical SMILES for 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid is O=CN(OCc1ccccc1)C(Cc1ccc(OCCCCCBr)cc1)C(=O)O.
What is the InChIKey of 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
The InChIKey is VCOSHOKHWITKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c23-13-5-2-6-14-28-20-11-9-18(10-12-20)15-21(22(26)27)24(17-25)29-16-19-7-3-1-4-8-19/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,26,27).
What are the key properties of 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid?
3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid has a molecular weight of 464.36 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromopentoxy)phenyl]-2-[formyl(phenylmethoxy)amino]propanoic acid is sourced from PubChem (CID 56986499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).