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

C23H43NO4 — CID 127048896

IUPAC(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)22(26)24-21(19(2)3)23(27)28/h19,21H,4-18H2,1-3H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyDLOISVSELWQCAB-NRFANRHFSA-N
MW397.60 g/mol
LogP5.65
Rot. Bonds19

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

(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid (PubChem CID 127048896) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid
PubChem CID127048896
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)22(26)24-21(19(2)3)23(27)28/h19,21H,4-18H2,1-3H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyDLOISVSELWQCAB-NRFANRHFSA-N
XLogP5.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.65
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-oxooctadecanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid (CID 127048896) is (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid?
The InChIKey is DLOISVSELWQCAB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)22(26)24-21(19(2)3)23(27)28/h19,21H,4-18H2,1-3H3,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid?
(2S)-3-methyl-2-(2-oxooctadecanoylamino)butanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.65, 19 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-oxooctadecanoylamino)butanoic acid is sourced from PubChem (CID 127048896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).