2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C24H39NO4 — CID 139433016

IUPAC2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCC(CCCCCC)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H39NO4/c1-4-6-8-10-12-20(13-11-9-7-5-2)23(27)25(3)22(24(28)29)18-19-14-16-21(26)17-15-19/h14-17,20,22,26H,4-13,18H2,1-3H3,(H,28,29)
InChIKeyXMSJMUFIWNUYNK-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.40
Rot. Bonds15

About 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 139433016) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID139433016
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCC(CCCCCC)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H39NO4/c1-4-6-8-10-12-20(13-11-9-7-5-2)23(27)25(3)22(24(28)29)18-19-14-16-21(26)17-15-19/h14-17,20,22,26H,4-13,18H2,1-3H3,(H,28,29)
InChIKeyXMSJMUFIWNUYNK-UHFFFAOYSA-N
XLogP5.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyldodecanoic acid
CID 14250629
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
4-(2-aminooctyl)phenol
CID 69403996
4-(2-butyltetradecyl)phenol
CID 70630098
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163177119

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 139433016) is 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCC(CCCCCC)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is XMSJMUFIWNUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-4-6-8-10-12-20(13-11-9-7-5-2)23(27)25(3)22(24(28)29)18-19-14-16-21(26)17-15-19/h14-17,20,22,26H,4-13,18H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 405.58 g/mol, XLogP of 5.40, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 139433016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).