(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

C19H30N2O5S — CID 130185022

IUPAC(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCCS(=O)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-3-27(25)12-17(20)19(24,18(22)23)11-14-10-16(8-9-21-14)26-15-6-4-13(2)5-7-15/h8-10,13,15,17,24H,3-7,11-12,20H2,1-2H3,(H,22,23)/t13?,15?,17-,19+,27?/m0/s1
InChIKeyIEZJRUHEXSCSIT-USNQCMFFSA-N
MW398.53 g/mol
LogP1.49
Rot. Bonds9

About (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 130185022) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID130185022
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCCS(=O)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-3-27(25)12-17(20)19(24,18(22)23)11-14-10-16(8-9-21-14)26-15-6-4-13(2)5-7-15/h8-10,13,15,17,24H,3-7,11-12,20H2,1-2H3,(H,22,23)/t13?,15?,17-,19+,27?/m0/s1
InChIKeyIEZJRUHEXSCSIT-USNQCMFFSA-N
XLogP1.49
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.49
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-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 130185022) is (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CCS(=O)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is IEZJRUHEXSCSIT-USNQCMFFSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-3-27(25)12-17(20)19(24,18(22)23)11-14-10-16(8-9-21-14)26-15-6-4-13(2)5-7-15/h8-10,13,15,17,24H,3-7,11-12,20H2,1-2H3,(H,22,23)/t13?,15?,17-,19+,27?/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 398.53 g/mol, XLogP of 1.49, 9 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-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 130185022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).