(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid

C21H39NO4 — CID 127025411

IUPAC(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(24)22-19(17(2)3)21(25)26/h17,19H,4-16H2,1-3H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyZVJNWONHYXBMJL-IBGZPJMESA-N
MW369.55 g/mol
LogP4.87
Rot. Bonds17

About (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid

(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid (PubChem CID 127025411) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
PubChem CID127025411
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(24)22-19(17(2)3)21(25)26/h17,19H,4-16H2,1-3H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyZVJNWONHYXBMJL-IBGZPJMESA-N
XLogP4.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid (CID 127025411) is (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid?
The InChIKey is ZVJNWONHYXBMJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(24)22-19(17(2)3)21(25)26/h17,19H,4-16H2,1-3H3,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid?
(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid has a molecular weight of 369.55 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid is sourced from PubChem (CID 127025411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).