methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate

C21H25NO5 — CID 11639316

IUPACmethyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
SMILESCOC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C21H25NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,22H,13-15H2,1-3H3/t21-/m1/s1
InChIKeyQJXGBAVTELCPKV-OAQYLSRUSA-N
MW371.43 g/mol
LogP2.50
Rot. Bonds10

About methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate

methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate (PubChem CID 11639316) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
PubChem CID11639316
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
SMILESCOC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C21H25NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,22H,13-15H2,1-3H3/t21-/m1/s1
InChIKeyQJXGBAVTELCPKV-OAQYLSRUSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
methyl (2R)-2-(3-methoxyphenyl)-2-methyl-3-phenylmethoxypropanoate
CID 11130824
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
CID 135267555
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
methyl (2R)-3-fluoro-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979816
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propan-2-amine
CID 62446348
6-methoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55694524
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The IUPAC name of methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate (CID 11639316) is methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate.
What is the SMILES notation for methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The canonical SMILES for methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate is COC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The InChIKey is QJXGBAVTELCPKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,22H,13-15H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate has a molecular weight of 371.43 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate is sourced from PubChem (CID 11639316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).