(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid

C20H28N2O4S — CID 134172650

IUPAC(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C20H28N2O4S/c1-2-9-27-12-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,10,13,18,25H,2-6,9,11-12,21H2,1H3,(H,23,24)/t18-,20+/m0/s1
InChIKeyZJHMLTXEBYSRTJ-AZUAARDMSA-N
MW392.52 g/mol
LogP3.00
Rot. Bonds11

About (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid

(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid (PubChem CID 134172650) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid
PubChem CID134172650
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C20H28N2O4S/c1-2-9-27-12-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,10,13,18,25H,2-6,9,11-12,21H2,1H3,(H,23,24)/t18-,20+/m0/s1
InChIKeyZJHMLTXEBYSRTJ-AZUAARDMSA-N
XLogP3.00
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid (CID 134172650) is (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid is CCCSC[C@H](N)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid?
The InChIKey is ZJHMLTXEBYSRTJ-AZUAARDMSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-9-27-12-18(21)20(25,19(23)24)11-16-15-10-14(6-5-13-3-4-13)26-17(15)7-8-22-16/h7-8,10,13,18,25H,2-6,9,11-12,21H2,1H3,(H,23,24)/t18-,20+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid?
(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid has a molecular weight of 392.52 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-propylsulfanylbutanoic acid is sourced from PubChem (CID 134172650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).