20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid

C27H52N2O4S — CID 118927651

IUPAC20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid
SMILESC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)S
InChIInChI=1S/C27H52N2O4S/c1-24(27(33)34)28-22-18-19-23-29-25(30)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-26(31)32/h24,28H,2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyRTAVPKQGXAZPNT-DEOSSOPVSA-N
MW500.79 g/mol
LogP6.42
Rot. Bonds26

About 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid

20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid (PubChem CID 118927651) has the molecular formula C27H52N2O4S and a molecular weight of 500.79 g/mol. Its IUPAC name is 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid.

Molecular Properties

Compound Name20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid
PubChem CID118927651
Molecular FormulaC27H52N2O4S
Molecular Weight500.79 g/mol
Exact Mass500.36
IUPAC Name20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid
SMILESC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)S
InChIInChI=1S/C27H52N2O4S/c1-24(27(33)34)28-22-18-19-23-29-25(30)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-26(31)32/h24,28H,2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyRTAVPKQGXAZPNT-DEOSSOPVSA-N
XLogP6.42
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.42
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'}

Analyze 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid with MolForge

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Related Compounds

18-oxo-18-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]octadecanoic acid
CID 145026877
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
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
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 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid?
The IUPAC name of 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid (CID 118927651) is 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid.
What is the SMILES notation for 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid?
The canonical SMILES for 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid is C[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)S.
What is the InChIKey of 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid?
The InChIKey is RTAVPKQGXAZPNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H52N2O4S/c1-24(27(33)34)28-22-18-19-23-29-25(30)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-26(31)32/h24,28H,2-23H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1.
What are the key properties of 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid?
20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid has a molecular weight of 500.79 g/mol, XLogP of 6.42, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxo-20-[4-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]butylamino]icosanoic acid is sourced from PubChem (CID 118927651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).