(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid

C24H48N2O3 — CID 154419020

IUPAC(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)O
InChIInChI=1S/C24H48N2O3/c1-20(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19-23(27)21(25)17-15-18-22(26)24(28)29/h20-22H,3-19,25-26H2,1-2H3,(H,28,29)/t21?,22-/m0/s1
InChIKeyUZYVAWGUXPFFAQ-KEKNWZKVSA-N
MW412.66 g/mol
LogP5.58
Rot. Bonds21

About (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid

(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid (PubChem CID 154419020) has the molecular formula C24H48N2O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
PubChem CID154419020
Molecular FormulaC24H48N2O3
Molecular Weight412.66 g/mol
Exact Mass412.37
IUPAC Name(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)O
InChIInChI=1S/C24H48N2O3/c1-20(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19-23(27)21(25)17-15-18-22(26)24(28)29/h20-22H,3-19,25-26H2,1-2H3,(H,28,29)/t21?,22-/m0/s1
InChIKeyUZYVAWGUXPFFAQ-KEKNWZKVSA-N
XLogP5.58
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-21-methyldocosanoic acid
CID 10926747
2,6-diamino-13-chloro-7-oxotridecanoic acid
CID 155319740
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CID 22792812
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2,4-diamino-4-oxobutanoic acid;12-methyltridecanoic acid
CID 87770327
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
2-amino-9,10-dioxoundecanoic acid
CID 123227009
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-amino-7-sulfanylheptanoic acid
CID 56957911

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid?
The IUPAC name of (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid (CID 154419020) is (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid?
The canonical SMILES for (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid?
The InChIKey is UZYVAWGUXPFFAQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H48N2O3/c1-20(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19-23(27)21(25)17-15-18-22(26)24(28)29/h20-22H,3-19,25-26H2,1-2H3,(H,28,29)/t21?,22-/m0/s1.
What are the key properties of (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid?
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid has a molecular weight of 412.66 g/mol, XLogP of 5.58, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid is sourced from PubChem (CID 154419020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).