(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid

C19H28N2O4S — CID 126762730

IUPAC(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid
SMILESN[C@@H](CSCC1CC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C19H28N2O4S/c20-17(12-26-11-14-3-4-14)19(24,18(22)23)10-15-9-16(5-7-21-15)25-8-6-13-1-2-13/h5,7,9,13-14,17,24H,1-4,6,8,10-12,20H2,(H,22,23)/t17-,19+/m0/s1
InChIKeyIOGWVISVZVZLGX-PKOBYXMFSA-N
MW380.51 g/mol
LogP2.09
Rot. Bonds12

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

(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid (PubChem CID 126762730) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid
PubChem CID126762730
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid
SMILESN[C@@H](CSCC1CC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C19H28N2O4S/c20-17(12-26-11-14-3-4-14)19(24,18(22)23)10-15-9-16(5-7-21-15)25-8-6-13-1-2-13/h5,7,9,13-14,17,24H,1-4,6,8,10-12,20H2,(H,22,23)/t17-,19+/m0/s1
InChIKeyIOGWVISVZVZLGX-PKOBYXMFSA-N
XLogP2.09
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
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]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid (CID 126762730) is (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid is N[C@@H](CSCC1CC1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid?
The InChIKey is IOGWVISVZVZLGX-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H28N2O4S/c20-17(12-26-11-14-3-4-14)19(24,18(22)23)10-15-9-16(5-7-21-15)25-8-6-13-1-2-13/h5,7,9,13-14,17,24H,1-4,6,8,10-12,20H2,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid?
(2R,3R)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid has a molecular weight of 380.51 g/mol, XLogP of 2.09, 12 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]-4-(cyclopropylmethylsulfanyl)-2-hydroxybutanoic acid is sourced from PubChem (CID 126762730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).