(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H21NO8S — CID 102150502

IUPAC(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1OCC#Cc1cccs1
InChIInChI=1S/C18H21NO8S/c1-10(21)19-15-13(26-6-2-4-11-5-3-7-28-11)8-14(18(24)25)27-17(15)16(23)12(22)9-20/h3,5,7-8,12-13,15-17,20,22-23H,6,9H2,1H3,(H,19,21)(H,24,25)/t12-,13+,15-,16-,17-/m1/s1
InChIKeyYRMXZAZXDUFRKI-IMPMIVQMSA-N
MW411.43 g/mol
LogP-0.93
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 102150502) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID102150502
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1OCC#Cc1cccs1
InChIInChI=1S/C18H21NO8S/c1-10(21)19-15-13(26-6-2-4-11-5-3-7-28-11)8-14(18(24)25)27-17(15)16(23)12(22)9-20/h3,5,7-8,12-13,15-17,20,22-23H,6,9H2,1H3,(H,19,21)(H,24,25)/t12-,13+,15-,16-,17-/m1/s1
InChIKeyYRMXZAZXDUFRKI-IMPMIVQMSA-N
XLogP-0.93
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 102150502) is (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1OCC#Cc1cccs1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YRMXZAZXDUFRKI-IMPMIVQMSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-10(21)19-15-13(26-6-2-4-11-5-3-7-28-11)8-14(18(24)25)27-17(15)16(23)12(22)9-20/h3,5,7-8,12-13,15-17,20,22-23H,6,9H2,1H3,(H,19,21)(H,24,25)/t12-,13+,15-,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of -0.93, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(3-thiophen-2-ylprop-2-ynoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 102150502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).