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

C21H30N2O4S — CID 134172644

IUPAC(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCC(C)CSC[C@H](N)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C21H30N2O4S/c1-13(2)11-28-12-19(22)21(26,20(24)25)10-17-16-9-15(6-5-14-3-4-14)27-18(16)7-8-23-17/h7-9,13-14,19,26H,3-6,10-12,22H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHMDRAHWGUKKPQA-PZJWPPBQSA-N
MW406.55 g/mol
LogP3.25
Rot. Bonds11

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

(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (PubChem CID 134172644) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 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-(2-methylpropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
PubChem CID134172644
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCC(C)CSC[C@H](N)[C@](O)(Cc1nccc2oc(CCC3CC3)cc12)C(=O)O
InChIInChI=1S/C21H30N2O4S/c1-13(2)11-28-12-19(22)21(26,20(24)25)10-17-16-9-15(6-5-14-3-4-14)27-18(16)7-8-23-17/h7-9,13-14,19,26H,3-6,10-12,22H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHMDRAHWGUKKPQA-PZJWPPBQSA-N
XLogP3.25
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid with MolForge

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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-(2-methylpropylsulfanyl)butanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (CID 134172644) is (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic 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-(2-methylpropylsulfanyl)butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid is CC(C)CSC[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-(2-methylpropylsulfanyl)butanoic acid?
The InChIKey is HMDRAHWGUKKPQA-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-13(2)11-28-12-19(22)21(26,20(24)25)10-17-16-9-15(6-5-14-3-4-14)27-18(16)7-8-23-17/h7-9,13-14,19,26H,3-6,10-12,22H2,1-2H3,(H,24,25)/t19-,21+/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-(2-methylpropylsulfanyl)butanoic acid?
(2R,3R)-3-amino-2-[[2-(2-cyclopropylethyl)furo[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid has a molecular weight of 406.55 g/mol, XLogP of 3.25, 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-(2-methylpropylsulfanyl)butanoic acid is sourced from PubChem (CID 134172644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).