18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid

C25H48N2O4S — CID 145026877

IUPAC18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid
SMILESC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)S
InChIInChI=1S/C25H48N2O4S/c1-22(25(31)32)26-20-16-17-21-27-23(28)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-24(29)30/h22,26H,2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyZBXVKQSHJRGZKJ-QFIPXVFZSA-N
MW472.74 g/mol
LogP5.64
Rot. Bonds24

About 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid

18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid (PubChem CID 145026877) has the molecular formula C25H48N2O4S and a molecular weight of 472.74 g/mol. Its IUPAC name is 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid.

Molecular Properties

Compound Name18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid
PubChem CID145026877
Molecular FormulaC25H48N2O4S
Molecular Weight472.74 g/mol
Exact Mass472.33
IUPAC Name18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid
SMILESC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)S
InChIInChI=1S/C25H48N2O4S/c1-22(25(31)32)26-20-16-17-21-27-23(28)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-24(29)30/h22,26H,2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyZBXVKQSHJRGZKJ-QFIPXVFZSA-N
XLogP5.64
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid
CID 118927651
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid
CID 166668427
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
11-(dodecanoylamino)undecanoic acid
CID 4163254
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
16-(butanoylamino)hexadecanoic acid
CID 118711043

Frequently Asked Questions

What is the IUPAC name of 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid?
The IUPAC name of 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid (CID 145026877) is 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid.
What is the SMILES notation for 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid?
The canonical SMILES for 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid is C[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)S.
What is the InChIKey of 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid?
The InChIKey is ZBXVKQSHJRGZKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H48N2O4S/c1-22(25(31)32)26-20-16-17-21-27-23(28)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-24(29)30/h22,26H,2-21H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid?
18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid has a molecular weight of 472.74 g/mol, XLogP of 5.64, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid is sourced from PubChem (CID 145026877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).