(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid

C24H37NO9S — CID 95371793

IUPAC(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O
InChIInChI=1S/C24H37NO9S/c1-13-5-6-16-14(2)21(31-22-24(16)15(13)9-11-23(3,32-22)33-34-24)30-19(27)8-7-18(26)25-17(20(28)29)10-12-35-4/h13-17,21-22H,5-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,14-,15+,16+,17-,21-,22-,23-,24-/m1/s1
InChIKeyAZFUPQMDKQZSAV-WNYUMUMXSA-N
MW515.63 g/mol
LogP2.84
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid (PubChem CID 95371793) has the molecular formula C24H37NO9S and a molecular weight of 515.63 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
PubChem CID95371793
Molecular FormulaC24H37NO9S
Molecular Weight515.63 g/mol
Exact Mass515.22
IUPAC Name(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O
InChIInChI=1S/C24H37NO9S/c1-13-5-6-16-14(2)21(31-22-24(16)15(13)9-11-23(3,32-22)33-34-24)30-19(27)8-7-18(26)25-17(20(28)29)10-12-35-4/h13-17,21-22H,5-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,14-,15+,16+,17-,21-,22-,23-,24-/m1/s1
InChIKeyAZFUPQMDKQZSAV-WNYUMUMXSA-N
XLogP2.84
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid (CID 95371793) is (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid is CSCC[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
The InChIKey is AZFUPQMDKQZSAV-WNYUMUMXSA-N. The full InChI is InChI=1S/C24H37NO9S/c1-13-5-6-16-14(2)21(31-22-24(16)15(13)9-11-23(3,32-22)33-34-24)30-19(27)8-7-18(26)25-17(20(28)29)10-12-35-4/h13-17,21-22H,5-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,14-,15+,16+,17-,21-,22-,23-,24-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid has a molecular weight of 515.63 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid is sourced from PubChem (CID 95371793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).