(2R)-2-amino-4-methyl-6-oxohenicosanoic acid

C22H43NO3 — CID 90102873

IUPAC(2R)-2-amino-4-methyl-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)C[C@@H](N)C(=O)O
InChIInChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)17-19(2)18-21(23)22(25)26/h19,21H,3-18,23H2,1-2H3,(H,25,26)/t19?,21-/m1/s1
InChIKeyJPNSWXMVWBXQON-VGAJERRHSA-N
MW369.59 g/mol
LogP5.86
Rot. Bonds19

About (2R)-2-amino-4-methyl-6-oxohenicosanoic acid

(2R)-2-amino-4-methyl-6-oxohenicosanoic acid (PubChem CID 90102873) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-6-oxohenicosanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-methyl-6-oxohenicosanoic acid
PubChem CID90102873
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2R)-2-amino-4-methyl-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)CC(C)C[C@@H](N)C(=O)O
InChIInChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)17-19(2)18-21(23)22(25)26/h19,21H,3-18,23H2,1-2H3,(H,25,26)/t19?,21-/m1/s1
InChIKeyJPNSWXMVWBXQON-VGAJERRHSA-N
XLogP5.86
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.86
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

2,4-dimethyltetradecan-6-one
CID 57292607
(2S,4R)-2-amino-4-methylnonanoic acid
CID 165389386
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
4-methyltetradecan-6-one
CID 12635285
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
12-methylhenicosan-10-one
CID 71761778
5-methyltridecan-7-one
CID 71413449
(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
CID 174767583
19-aminooctatriacontane-18,21-dione
CID 163964320
2,4-diamino-5-oxodecanoic acid
CID 138595877
decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methyl-6-oxohenicosanoic acid?
The IUPAC name of (2R)-2-amino-4-methyl-6-oxohenicosanoic acid (CID 90102873) is (2R)-2-amino-4-methyl-6-oxohenicosanoic acid.
What is the SMILES notation for (2R)-2-amino-4-methyl-6-oxohenicosanoic acid?
The canonical SMILES for (2R)-2-amino-4-methyl-6-oxohenicosanoic acid is CCCCCCCCCCCCCCCC(=O)CC(C)C[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-methyl-6-oxohenicosanoic acid?
The InChIKey is JPNSWXMVWBXQON-VGAJERRHSA-N. The full InChI is InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)17-19(2)18-21(23)22(25)26/h19,21H,3-18,23H2,1-2H3,(H,25,26)/t19?,21-/m1/s1.
What are the key properties of (2R)-2-amino-4-methyl-6-oxohenicosanoic acid?
(2R)-2-amino-4-methyl-6-oxohenicosanoic acid has a molecular weight of 369.59 g/mol, XLogP of 5.86, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methyl-6-oxohenicosanoic acid is sourced from PubChem (CID 90102873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).