(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid

C21H34N2O4S — CID 130185010

IUPAC(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCC(C)CSC[C@H](N)[C@](O)(Cc1cc(OC2CCCCCC2)ccn1)C(=O)O
InChIInChI=1S/C21H34N2O4S/c1-15(2)13-28-14-19(22)21(26,20(24)25)12-16-11-18(9-10-23-16)27-17-7-5-3-4-6-8-17/h9-11,15,17,19,26H,3-8,12-14,22H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyABVCYHDJXZLIPK-PZJWPPBQSA-N
MW410.58 g/mol
LogP3.26
Rot. Bonds10

About (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid

(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (PubChem CID 130185010) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
PubChem CID130185010
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCC(C)CSC[C@H](N)[C@](O)(Cc1cc(OC2CCCCCC2)ccn1)C(=O)O
InChIInChI=1S/C21H34N2O4S/c1-15(2)13-28-14-19(22)21(26,20(24)25)12-16-11-18(9-10-23-16)27-17-7-5-3-4-6-8-17/h9-11,15,17,19,26H,3-8,12-14,22H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyABVCYHDJXZLIPK-PZJWPPBQSA-N
XLogP3.26
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.26
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-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (CID 130185010) is (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid is CC(C)CSC[C@H](N)[C@](O)(Cc1cc(OC2CCCCCC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The InChIKey is ABVCYHDJXZLIPK-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-15(2)13-28-14-19(22)21(26,20(24)25)12-16-11-18(9-10-23-16)27-17-7-5-3-4-6-8-17/h9-11,15,17,19,26H,3-8,12-14,22H2,1-2H3,(H,24,25)/t19-,21+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
(2R,3R)-3-amino-2-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid has a molecular weight of 410.58 g/mol, XLogP of 3.26, 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-[(4-cycloheptyloxy-2-pyridinyl)methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid is sourced from PubChem (CID 130185010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).