2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid

C28H57NO4 — CID 158170321

IUPAC2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(CCO)(CCO)C(=O)O
InChIInChI=1S/C28H57NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-28(22-25-30,23-26-31)27(32)33/h29-31H,2-26H2,1H3,(H,32,33)
InChIKeyFXJFYVUXYBYEAX-UHFFFAOYSA-N
MW471.77 g/mol
LogP6.99
Rot. Bonds27

About 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid

2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid (PubChem CID 158170321) has the molecular formula C28H57NO4 and a molecular weight of 471.77 g/mol. Its IUPAC name is 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid.

Molecular Properties

Compound Name2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid
PubChem CID158170321
Molecular FormulaC28H57NO4
Molecular Weight471.77 g/mol
Exact Mass471.43
IUPAC Name2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(CCO)(CCO)C(=O)O
InChIInChI=1S/C28H57NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-28(22-25-30,23-26-31)27(32)33/h29-31H,2-26H2,1H3,(H,32,33)
InChIKeyFXJFYVUXYBYEAX-UHFFFAOYSA-N
XLogP6.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2-(nonylamino)-2-(2-oxoethyl)hexanoic acid
CID 170325808
2-methyl-2-(nonylamino)propanoic acid
CID 65263943
3-methyl-3-(octylamino)pentane-1,5-diol
CID 54557477
2,2-dichloro-2-(icosylamino)acetic acid
CID 141336439
2-ethyl-4-methyl-2-(pentylamino)hexanoic acid
CID 114994123
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286
2-(butylamino)-2-ethyl-4-oxopentanoic acid
CID 122603773
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-(pentylamino)propanoic acid;N-methylmethanamine
CID 174330737

Frequently Asked Questions

What is the IUPAC name of 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid?
The IUPAC name of 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid (CID 158170321) is 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid.
What is the SMILES notation for 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid?
The canonical SMILES for 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid is CCCCCCCCCCCCCCCCCCCCCCNC(CCO)(CCO)C(=O)O.
What is the InChIKey of 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid?
The InChIKey is FXJFYVUXYBYEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-28(22-25-30,23-26-31)27(32)33/h29-31H,2-26H2,1H3,(H,32,33).
What are the key properties of 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid?
2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid has a molecular weight of 471.77 g/mol, XLogP of 6.99, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid is sourced from PubChem (CID 158170321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).