(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid

C58H115NO4 — CID 177045189

IUPAC(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid
SMILESCCCCCCCCCOC(CCCCCCCCC)(CCCCCCCCC)C(=O)[C@@](CCCCCCCCC)(C(=O)O)N(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-7-13-19-25-31-37-43-49-57(50-44-38-32-26-20-14-8-2,63-54-48-42-36-30-24-18-12-6)55(60)58(56(61)62,51-45-39-33-27-21-15-9-3)59(52-46-40-34-28-22-16-10-4)53-47-41-35-29-23-17-11-5/h7-54H2,1-6H3,(H,61,62)/t58-/m0/s1
InChIKeyAFJYTXPQXKBEJO-XKJQNMSGSA-N
MW890.56 g/mol
LogP19.11
Rot. Bonds53

About (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid

(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid (PubChem CID 177045189) has the molecular formula C58H115NO4 and a molecular weight of 890.56 g/mol. Its IUPAC name is (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid.

Molecular Properties

Compound Name(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid
PubChem CID177045189
Molecular FormulaC58H115NO4
Molecular Weight890.56 g/mol
Exact Mass889.88
IUPAC Name(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid
SMILESCCCCCCCCCOC(CCCCCCCCC)(CCCCCCCCC)C(=O)[C@@](CCCCCCCCC)(C(=O)O)N(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-7-13-19-25-31-37-43-49-57(50-44-38-32-26-20-14-8-2,63-54-48-42-36-30-24-18-12-6)55(60)58(56(61)62,51-45-39-33-27-21-15-9-3)59(52-46-40-34-28-22-16-10-4)53-47-41-35-29-23-17-11-5/h7-54H2,1-6H3,(H,61,62)/t58-/m0/s1
InChIKeyAFJYTXPQXKBEJO-XKJQNMSGSA-N
XLogP19.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.56
LogP ≤ 519.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 175737801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid?
The IUPAC name of (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid (CID 177045189) is (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid.
What is the SMILES notation for (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid?
The canonical SMILES for (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid is CCCCCCCCCOC(CCCCCCCCC)(CCCCCCCCC)C(=O)[C@@](CCCCCCCCC)(C(=O)O)N(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid?
The InChIKey is AFJYTXPQXKBEJO-XKJQNMSGSA-N. The full InChI is InChI=1S/C58H115NO4/c1-7-13-19-25-31-37-43-49-57(50-44-38-32-26-20-14-8-2,63-54-48-42-36-30-24-18-12-6)55(60)58(56(61)62,51-45-39-33-27-21-15-9-3)59(52-46-40-34-28-22-16-10-4)53-47-41-35-29-23-17-11-5/h7-54H2,1-6H3,(H,61,62)/t58-/m0/s1.
What are the key properties of (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid?
(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid has a molecular weight of 890.56 g/mol, XLogP of 19.11, 53 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid is sourced from PubChem (CID 177045189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).