(2S)-2-(docosylamino)-4-methylpentanoic acid

C28H57NO2 — CID 102091088

IUPAC(2S)-2-(docosylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C28H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28(30)31)25-26(2)3/h26-27,29H,4-25H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyXAPNYIVKZDNNMV-MHZLTWQESA-N
MW439.77 g/mol
LogP8.90
Rot. Bonds25

About (2S)-2-(docosylamino)-4-methylpentanoic acid

(2S)-2-(docosylamino)-4-methylpentanoic acid (PubChem CID 102091088) has the molecular formula C28H57NO2 and a molecular weight of 439.77 g/mol. Its IUPAC name is (2S)-2-(docosylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosylamino)-4-methylpentanoic acid
PubChem CID102091088
Molecular FormulaC28H57NO2
Molecular Weight439.77 g/mol
Exact Mass439.44
IUPAC Name(2S)-2-(docosylamino)-4-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C28H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28(30)31)25-26(2)3/h26-27,29H,4-25H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyXAPNYIVKZDNNMV-MHZLTWQESA-N
XLogP8.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-(decylamino)butanedioic acid
CID 11162902
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
sodium (2S)-N-[(1S)-1-carboxyethyl]-4-methyl-2-(undecylamino)pentanimidate
CID 101026675
2-(6-methylheptylamino)hexanoic acid
CID 150739984
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
2-(hexadecylamino)propanoic acid
CID 15919803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(docosylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(docosylamino)-4-methylpentanoic acid (CID 102091088) is (2S)-2-(docosylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(docosylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(docosylamino)-4-methylpentanoic acid is CCCCCCCCCCCCCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(docosylamino)-4-methylpentanoic acid?
The InChIKey is XAPNYIVKZDNNMV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28(30)31)25-26(2)3/h26-27,29H,4-25H2,1-3H3,(H,30,31)/t27-/m0/s1.
What are the key properties of (2S)-2-(docosylamino)-4-methylpentanoic acid?
(2S)-2-(docosylamino)-4-methylpentanoic acid has a molecular weight of 439.77 g/mol, XLogP of 8.90, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosylamino)-4-methylpentanoic acid is sourced from PubChem (CID 102091088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).