(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal

C21H32N2O3S — CID 146556707

IUPAC(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal
SMILESCC(C)SC[C@H](N)[C@@](O)(C=O)Cc1cc(OC2CCC3(CC2)CC3)ccn1
InChIInChI=1S/C21H32N2O3S/c1-15(2)27-13-19(22)21(25,14-24)12-16-11-18(5-10-23-16)26-17-3-6-20(7-4-17)8-9-20/h5,10-11,14-15,17,19,25H,3-4,6-9,12-13,22H2,1-2H3/t19-,21-/m0/s1
InChIKeyRQDQMRKBYIRRGH-FPOVZHCZSA-N
MW392.57 g/mol
LogP3.12
Rot. Bonds9

About (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal

(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal (PubChem CID 146556707) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal
PubChem CID146556707
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal
SMILESCC(C)SC[C@H](N)[C@@](O)(C=O)Cc1cc(OC2CCC3(CC2)CC3)ccn1
InChIInChI=1S/C21H32N2O3S/c1-15(2)27-13-19(22)21(25,14-24)12-16-11-18(5-10-23-16)26-17-3-6-20(7-4-17)8-9-20/h5,10-11,14-15,17,19,25H,3-4,6-9,12-13,22H2,1-2H3/t19-,21-/m0/s1
InChIKeyRQDQMRKBYIRRGH-FPOVZHCZSA-N
XLogP3.12
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
CID 126737044
(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
CID 144968288
(2R,3S)-3-amino-4-[[(Z)-3-aminoprop-1-enyl]amino]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
CID 126762725
(2R,3R)-3-amino-4-ethylsulfinyl-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
CID 130185022
N-[(4-cycloheptyloxy-2-pyridinyl)methyl]ethanamine
CID 62297885
(4-cyclopentyloxy-2-pyridinyl)methanol
CID 61258192
2-(4-cyclobutyloxy-2-pyridinyl)acetic acid
CID 118627309
(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
CID 118549619
4-(4,4-dimethylcyclohexyl)oxypyridin-2-amine
CID 114342880
[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methanamine
CID 62288053
N-[[4-(oxolan-3-yloxy)-2-pyridinyl]methyl]ethanamine
CID 63558303
tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate
CID 130185082

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal?
The IUPAC name of (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal (CID 146556707) is (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal.
What is the SMILES notation for (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal?
The canonical SMILES for (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal is CC(C)SC[C@H](N)[C@@](O)(C=O)Cc1cc(OC2CCC3(CC2)CC3)ccn1.
What is the InChIKey of (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal?
The InChIKey is RQDQMRKBYIRRGH-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)27-13-19(22)21(25,14-24)12-16-11-18(5-10-23-16)26-17-3-6-20(7-4-17)8-9-20/h5,10-11,14-15,17,19,25H,3-4,6-9,12-13,22H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal?
(2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal has a molecular weight of 392.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-hydroxy-4-propan-2-ylsulfanyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]butanal is sourced from PubChem (CID 146556707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).