(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H28N4O8S — CID 154815690

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIInChI=1S/C18H28N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h6-7,12-13,15-17,24-26H,3-5,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyORVQTARNZDNZJL-IHWGESPNSA-N
MW460.51 g/mol
LogP-1.50
Rot. Bonds12

About (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 154815690) has the molecular formula C18H28N4O8S and a molecular weight of 460.51 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID154815690
Molecular FormulaC18H28N4O8S
Molecular Weight460.51 g/mol
Exact Mass460.16
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIInChI=1S/C18H28N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h6-7,12-13,15-17,24-26H,3-5,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyORVQTARNZDNZJL-IHWGESPNSA-N
XLogP-1.50
TPSA176.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 154815690) is (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ORVQTARNZDNZJL-IHWGESPNSA-N. The full InChI is InChI=1S/C18H28N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h6-7,12-13,15-17,24-26H,3-5,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of -1.50, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2S)-3-[[1-(2-ethoxyethyl)triazol-4-yl]methylsulfanyl]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 154815690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).