4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid

C27H42BrNO6 — CID 86737437

IUPAC4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCCBr)cc1
InChIInChI=1S/C27H42BrNO6/c28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-29-23-17-15-22(16-18-23)26(33)35-27(34)24(30)21-25(31)32/h15-18,24,29-30H,1-14,19-21H2,(H,31,32)
InChIKeyOIDYZIJTESGZHF-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.47
Rot. Bonds21

About 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid

4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 86737437) has the molecular formula C27H42BrNO6 and a molecular weight of 556.54 g/mol. Its IUPAC name is 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid
PubChem CID86737437
Molecular FormulaC27H42BrNO6
Molecular Weight556.54 g/mol
Exact Mass555.22
IUPAC Name4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCCBr)cc1
InChIInChI=1S/C27H42BrNO6/c28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-29-23-17-15-22(16-18-23)26(33)35-27(34)24(30)21-25(31)32/h15-18,24,29-30H,1-14,19-21H2,(H,31,32)
InChIKeyOIDYZIJTESGZHF-UHFFFAOYSA-N
XLogP6.47
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
CID 163432105
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
N-(5-bromopentyl)aniline
CID 20759134
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
CID 54510324
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201

Frequently Asked Questions

What is the IUPAC name of 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid (CID 86737437) is 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid is O=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCCCBr)cc1.
What is the InChIKey of 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is OIDYZIJTESGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42BrNO6/c28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-29-23-17-15-22(16-18-23)26(33)35-27(34)24(30)21-25(31)32/h15-18,24,29-30H,1-14,19-21H2,(H,31,32).
What are the key properties of 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid?
4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 556.54 g/mol, XLogP of 6.47, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 86737437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).