(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid

C20H30N2O4S — CID 130184998

IUPAC(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
SMILESN[C@@H](CSCC1CCC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C20H30N2O4S/c21-18(13-27-12-15-2-1-3-15)20(25,19(23)24)11-16-10-17(6-8-22-16)26-9-7-14-4-5-14/h6,8,10,14-15,18,25H,1-5,7,9,11-13,21H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyOAQXMFKKHUMKDD-AZUAARDMSA-N
MW394.54 g/mol
LogP2.48
Rot. Bonds12

About (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid

(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid (PubChem CID 130184998) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
PubChem CID130184998
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
SMILESN[C@@H](CSCC1CCC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C20H30N2O4S/c21-18(13-27-12-15-2-1-3-15)20(25,19(23)24)11-16-10-17(6-8-22-16)26-9-7-14-4-5-14/h6,8,10,14-15,18,25H,1-5,7,9,11-13,21H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyOAQXMFKKHUMKDD-AZUAARDMSA-N
XLogP2.48
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid (CID 130184998) is (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid is N[C@@H](CSCC1CCC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The InChIKey is OAQXMFKKHUMKDD-AZUAARDMSA-N. The full InChI is InChI=1S/C20H30N2O4S/c21-18(13-27-12-15-2-1-3-15)20(25,19(23)24)11-16-10-17(6-8-22-16)26-9-7-14-4-5-14/h6,8,10,14-15,18,25H,1-5,7,9,11-13,21H2,(H,23,24)/t18-,20+/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
(2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid has a molecular weight of 394.54 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-4-(cyclobutylmethylsulfanyl)-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid is sourced from PubChem (CID 130184998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).