(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid

C18H28N2O4S — CID 130184990

IUPAC(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid
SMILESCC(C)SC[C@H](N)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C18H28N2O4S/c1-12(2)25-11-16(19)18(23,17(21)22)10-14-9-15(5-7-20-14)24-8-6-13-3-4-13/h5,7,9,12-13,16,23H,3-4,6,8,10-11,19H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyQPXHSXGLSJLDPZ-FUHWJXTLSA-N
MW368.50 g/mol
LogP2.09
Rot. Bonds11

About (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid

(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid (PubChem CID 130184990) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid
PubChem CID130184990
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid
SMILESCC(C)SC[C@H](N)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C18H28N2O4S/c1-12(2)25-11-16(19)18(23,17(21)22)10-14-9-15(5-7-20-14)24-8-6-13-3-4-13/h5,7,9,12-13,16,23H,3-4,6,8,10-11,19H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyQPXHSXGLSJLDPZ-FUHWJXTLSA-N
XLogP2.09
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.09
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-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid (CID 130184990) is (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid is CC(C)SC[C@H](N)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid?
The InChIKey is QPXHSXGLSJLDPZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-12(2)25-11-16(19)18(23,17(21)22)10-14-9-15(5-7-20-14)24-8-6-13-3-4-13/h5,7,9,12-13,16,23H,3-4,6,8,10-11,19H2,1-2H3,(H,21,22)/t16-,18+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid?
(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.09, 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-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-propan-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 130184990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).