(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid

C21H32N2O4S — CID 130185014

IUPAC(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
SMILESN[C@@H](CSCCC1CC1)[C@](O)(Cc1cc(OCCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4S/c22-19(14-28-11-8-16-5-6-16)21(26,20(24)25)13-17-12-18(7-9-23-17)27-10-1-2-15-3-4-15/h7,9,12,15-16,19,26H,1-6,8,10-11,13-14,22H2,(H,24,25)/t19-,21+/m0/s1
InChIKeyOBHCEHXTVYGISN-PZJWPPBQSA-N
MW408.56 g/mol
LogP2.87
Rot. Bonds14

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

(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid (PubChem CID 130185014) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
PubChem CID130185014
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
SMILESN[C@@H](CSCCC1CC1)[C@](O)(Cc1cc(OCCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4S/c22-19(14-28-11-8-16-5-6-16)21(26,20(24)25)13-17-12-18(7-9-23-17)27-10-1-2-15-3-4-15/h7,9,12,15-16,19,26H,1-6,8,10-11,13-14,22H2,(H,24,25)/t19-,21+/m0/s1
InChIKeyOBHCEHXTVYGISN-PZJWPPBQSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.87
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-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid (CID 130185014) is (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid is N[C@@H](CSCCC1CC1)[C@](O)(Cc1cc(OCCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
The InChIKey is OBHCEHXTVYGISN-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H32N2O4S/c22-19(14-28-11-8-16-5-6-16)21(26,20(24)25)13-17-12-18(7-9-23-17)27-10-1-2-15-3-4-15/h7,9,12,15-16,19,26H,1-6,8,10-11,13-14,22H2,(H,24,25)/t19-,21+/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid?
(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid has a molecular weight of 408.56 g/mol, XLogP of 2.87, 14 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-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid is sourced from PubChem (CID 130185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).