(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid

C48H80N2O37S2 — CID 166509525

About (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid

(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid (PubChem CID 166509525) has the molecular formula C48H80N2O37S2 and a molecular weight of 1341.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
• PubChem CID: 166509525
• Molecular Formula: C48H80N2O37S2
• Molecular Weight: 1341.28 g/mol
• Exact Mass: 1340.39
• IUPAC Name: (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
• SMILES: N[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSC[C@@H](N)C(=O)O)O[C@@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)[C@@H](O)C8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O
• InChI: InChI=1S/C48H80N2O37S2/c49-10(40(70)71)6-88-8-17-38-25(62)32(69)48(80-17)85-37-16(5-55)76-44(28(65)21(37)58)83-35-14(3-53)78-46(30(67)23(35)60)87-39-18(9-89-7-11(50)41(72)73)79-47(31(68)24(39)61)84-36-15(4-54)75-43(27(64)20(36)57)81-33-12(1-51)74-42(26(63)19(33)56)82-34-13(2-52)77-45(86-38)29(66)22(34)59/h10-39,42-48,51-69H,1-9,49-50H2,(H,70,71)(H,72,73)/t10-,11-,12?,13?,14?,15?,16?,17?,18?,19-,20-,21-,22?,23-,24-,25?,26?,27?,28?,29+,30?,31?,32+,33-,34-,35-,36-,37-,38-,39-,42-,43-,44+,45-,46+,47+,48-/m1/s1
• InChIKey: CPTURYOQDUAMRE-IWUOLXNNSA-N
• XLogP: -14.93
• TPSA: 640.23 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 39
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.28
LogP ≤ 5	-14.93
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid (CID 166509525) is (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid is N[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSC[C@@H](N)C(=O)O)O[C@@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)[C@@H](O)C8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid?

The InChIKey is CPTURYOQDUAMRE-IWUOLXNNSA-N. The full InChI is InChI=1S/C48H80N2O37S2/c49-10(40(70)71)6-88-8-17-38-25(62)32(69)48(80-17)85-37-16(5-55)76-44(28(65)21(37)58)83-35-14(3-53)78-46(30(67)23(35)60)87-39-18(9-89-7-11(50)41(72)73)79-47(31(68)24(39)61)84-36-15(4-54)75-43(27(64)20(36)57)81-33-12(1-51)74-42(26(63)19(33)56)82-34-13(2-52)77-45(86-38)29(66)22(34)59/h10-39,42-48,51-69H,1-9,49-50H2,(H,70,71)(H,72,73)/t10-,11-,12?,13?,14?,15?,16?,17?,18?,19-,20-,21-,22?,23-,24-,25?,26?,27?,28?,29+,30?,31?,32+,33-,34-,35-,36-,37-,38-,39-,42-,43-,44+,45-,46+,47+,48-/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid?

(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid has a molecular weight of 1341.28 g/mol, XLogP of -14.93, 15 rotatable bonds, 23 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 166509525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).