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

C20H34N2O4S — CID 126737033

IUPAC(2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCCCC[C@@H](C)Oc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC(C)C)c1
InChIInChI=1S/C20H34N2O4S/c1-5-6-7-15(4)26-17-8-9-22-16(10-17)11-20(25,19(23)24)18(21)13-27-12-14(2)3/h8-10,14-15,18,25H,5-7,11-13,21H2,1-4H3,(H,23,24)/t15-,18+,20-/m1/s1
InChIKeyULLYSVQFEAUMPV-MOXGXCLJSA-N
MW398.57 g/mol
LogP3.11
Rot. Bonds13

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

(2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (PubChem CID 126737033) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
PubChem CID126737033
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name(2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid
SMILESCCCC[C@@H](C)Oc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC(C)C)c1
InChIInChI=1S/C20H34N2O4S/c1-5-6-7-15(4)26-17-8-9-22-16(10-17)11-20(25,19(23)24)18(21)13-27-12-14(2)3/h8-10,14-15,18,25H,5-7,11-13,21H2,1-4H3,(H,23,24)/t15-,18+,20-/m1/s1
InChIKeyULLYSVQFEAUMPV-MOXGXCLJSA-N
XLogP3.11
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.11
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-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid (CID 126737033) is (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid is CCCC[C@@H](C)Oc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC(C)C)c1.
What is the InChIKey of (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
The InChIKey is ULLYSVQFEAUMPV-MOXGXCLJSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-5-6-7-15(4)26-17-8-9-22-16(10-17)11-20(25,19(23)24)18(21)13-27-12-14(2)3/h8-10,14-15,18,25H,5-7,11-13,21H2,1-4H3,(H,23,24)/t15-,18+,20-/m1/s1.
What are the key properties of (2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid?
(2R,3R)-3-amino-2-[[4-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid has a molecular weight of 398.57 g/mol, XLogP of 3.11, 13 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-[(2R)-hexan-2-yl]oxy-2-pyridinyl]methyl]-2-hydroxy-4-(2-methylpropylsulfanyl)butanoic acid is sourced from PubChem (CID 126737033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).