methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate

C21H27NO4 — CID 151884472

IUPACmethyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(C)[C@@H](C)[C@](N)(O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-15(16(2)21(22,24)18-7-5-4-6-8-18)14-26-19-11-9-17(10-12-19)13-20(23)25-3/h4-12,15-16,24H,13-14,22H2,1-3H3/t15?,16-,21+/m1/s1
InChIKeySPKKJZQSBFHMNQ-BRTDBVSSSA-N
MW357.45 g/mol
LogP2.86
Rot. Bonds8

About methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate

methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate (PubChem CID 151884472) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate
PubChem CID151884472
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(C)[C@@H](C)[C@](N)(O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-15(16(2)21(22,24)18-7-5-4-6-8-18)14-26-19-11-9-17(10-12-19)13-20(23)25-3/h4-12,15-16,24H,13-14,22H2,1-3H3/t15?,16-,21+/m1/s1
InChIKeySPKKJZQSBFHMNQ-BRTDBVSSSA-N
XLogP2.86
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate
CID 67575856
methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]phenyl]acetate
CID 22873127
methyl 2-[4-[2-[[1-(3-chlorophenyl)-1-hydroxyethyl]amino]propoxy]phenyl]acetate
CID 23185518
CID 172801156
CID 172801156
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
methyl 2-[4-[(2S)-2-morpholin-4-ylpropoxy]phenyl]acetate
CID 169157685
carbon dioxide;methyl 2-phenylacetate
CID 159198536
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
CID 146594284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate (CID 151884472) is methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(C)[C@@H](C)[C@](N)(O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate?
The InChIKey is SPKKJZQSBFHMNQ-BRTDBVSSSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15(16(2)21(22,24)18-7-5-4-6-8-18)14-26-19-11-9-17(10-12-19)13-20(23)25-3/h4-12,15-16,24H,13-14,22H2,1-3H3/t15?,16-,21+/m1/s1.
What are the key properties of methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate?
methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate has a molecular weight of 357.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3R,4S)-4-amino-4-hydroxy-2,3-dimethyl-4-phenylbutoxy]phenyl]acetate is sourced from PubChem (CID 151884472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).