(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid

C21H32N2O4S — CID 130185002

IUPAC(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4S/c1-2-11-28-14-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,16,18,26H,2-4,6-9,11,13-14,22H2,1H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyVAUXSIIFLVHDCQ-GHTZIAJQSA-N
MW408.56 g/mol
LogP3.01
Rot. Bonds10

About (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid

(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid (PubChem CID 130185002) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid
PubChem CID130185002
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4S/c1-2-11-28-14-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,16,18,26H,2-4,6-9,11,13-14,22H2,1H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyVAUXSIIFLVHDCQ-GHTZIAJQSA-N
XLogP3.01
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.01
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-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid (CID 130185002) is (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid is CCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid?
The InChIKey is VAUXSIIFLVHDCQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-2-11-28-14-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,16,18,26H,2-4,6-9,11,13-14,22H2,1H3,(H,24,25)/t18-,21+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid?
(2R,3R)-3-amino-2-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid has a molecular weight of 408.56 g/mol, XLogP of 3.01, 10 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-hydroxy-4-propylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanoic acid is sourced from PubChem (CID 130185002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).