(4S)-4-(2-oxopentadecanoylamino)octanoic acid

C23H43NO4 — CID 11395406

IUPAC(4S)-4-(2-oxopentadecanoylamino)octanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)O
InChIInChI=1S/C23H43NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(25)23(28)24-20(16-6-4-2)18-19-22(26)27/h20H,3-19H2,1-2H3,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyXCBZVTHDXZSIMA-FQEVSTJZSA-N
MW397.60 g/mol
LogP5.80
Rot. Bonds20

About (4S)-4-(2-oxopentadecanoylamino)octanoic acid

(4S)-4-(2-oxopentadecanoylamino)octanoic acid (PubChem CID 11395406) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (4S)-4-(2-oxopentadecanoylamino)octanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-oxopentadecanoylamino)octanoic acid
PubChem CID11395406
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(4S)-4-(2-oxopentadecanoylamino)octanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)O
InChIInChI=1S/C23H43NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(25)23(28)24-20(16-6-4-2)18-19-22(26)27/h20H,3-19H2,1-2H3,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyXCBZVTHDXZSIMA-FQEVSTJZSA-N
XLogP5.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.80
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 (4S)-4-(2-oxopentadecanoylamino)octanoic acid?
The IUPAC name of (4S)-4-(2-oxopentadecanoylamino)octanoic acid (CID 11395406) is (4S)-4-(2-oxopentadecanoylamino)octanoic acid.
What is the SMILES notation for (4S)-4-(2-oxopentadecanoylamino)octanoic acid?
The canonical SMILES for (4S)-4-(2-oxopentadecanoylamino)octanoic acid is CCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)O.
What is the InChIKey of (4S)-4-(2-oxopentadecanoylamino)octanoic acid?
The InChIKey is XCBZVTHDXZSIMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H43NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(25)23(28)24-20(16-6-4-2)18-19-22(26)27/h20H,3-19H2,1-2H3,(H,24,28)(H,26,27)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-oxopentadecanoylamino)octanoic acid?
(4S)-4-(2-oxopentadecanoylamino)octanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.80, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-oxopentadecanoylamino)octanoic acid is sourced from PubChem (CID 11395406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).