2-amino-21-methyldocosanoic acid

C23H47NO2 — CID 10926747

IUPAC2-amino-21-methyldocosanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(N)C(=O)O
InChIInChI=1S/C23H47NO2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)23(25)26/h21-22H,3-20,24H2,1-2H3,(H,25,26)
InChIKeyGMZXGOQLWHHMKS-UHFFFAOYSA-N
MW369.63 g/mol
LogP7.08
Rot. Bonds20

About 2-amino-21-methyldocosanoic acid

2-amino-21-methyldocosanoic acid (PubChem CID 10926747) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 2-amino-21-methyldocosanoic acid.

Molecular Properties

Compound Name2-amino-21-methyldocosanoic acid
PubChem CID10926747
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name2-amino-21-methyldocosanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(N)C(=O)O
InChIInChI=1S/C23H47NO2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)23(25)26/h21-22H,3-20,24H2,1-2H3,(H,25,26)
InChIKeyGMZXGOQLWHHMKS-UHFFFAOYSA-N
XLogP7.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 57.08
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

(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
2,10,10-triaminodecanoic acid
CID 141091504
2-amino-8-methyldecanoic acid
CID 167110003
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
2-aminohexadecanoic acid;azane
CID 175267671

Frequently Asked Questions

What is the IUPAC name of 2-amino-21-methyldocosanoic acid?
The IUPAC name of 2-amino-21-methyldocosanoic acid (CID 10926747) is 2-amino-21-methyldocosanoic acid.
What is the SMILES notation for 2-amino-21-methyldocosanoic acid?
The canonical SMILES for 2-amino-21-methyldocosanoic acid is CC(C)CCCCCCCCCCCCCCCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-21-methyldocosanoic acid?
The InChIKey is GMZXGOQLWHHMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)23(25)26/h21-22H,3-20,24H2,1-2H3,(H,25,26).
What are the key properties of 2-amino-21-methyldocosanoic acid?
2-amino-21-methyldocosanoic acid has a molecular weight of 369.63 g/mol, XLogP of 7.08, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-21-methyldocosanoic acid is sourced from PubChem (CID 10926747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).