(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid

C23H45NO3 — CID 10385302

IUPAC(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27/h20-21H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t21-/m1/s1
InChIKeyKRXHUKOIHOKPGS-OAQYLSRUSA-N
MW383.62 g/mol
LogP6.47
Rot. Bonds19

About (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid

(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid (PubChem CID 10385302) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid
PubChem CID10385302
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27/h20-21H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t21-/m1/s1
InChIKeyKRXHUKOIHOKPGS-OAQYLSRUSA-N
XLogP6.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.47
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid?
The IUPAC name of (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid (CID 10385302) is (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid?
The InChIKey is KRXHUKOIHOKPGS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27/h20-21H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t21-/m1/s1.
What are the key properties of (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid?
(3R)-3-(hexadecanoylamino)-5-methylhexanoic acid has a molecular weight of 383.62 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hexadecanoylamino)-5-methylhexanoic acid is sourced from PubChem (CID 10385302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).