[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

C23H29NO5 — CID 7772354

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-5-16(2)22(18-9-7-6-8-10-18)23(26)29-15-21(25)24-14-17-11-12-19(27-3)20(13-17)28-4/h6-13,16,22H,5,14-15H2,1-4H3,(H,24,25)/t16-,22-/m0/s1
InChIKeyUIUDCRIDQURVFQ-AOMKIAJQSA-N
MW399.49 g/mol
LogP3.69
Rot. Bonds10

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7772354) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
PubChem CID7772354
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-5-16(2)22(18-9-7-6-8-10-18)23(26)29-15-21(25)24-14-17-11-12-19(27-3)20(13-17)28-4/h6-13,16,22H,5,14-15H2,1-4H3,(H,24,25)/t16-,22-/m0/s1
InChIKeyUIUDCRIDQURVFQ-AOMKIAJQSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
CID 2372721
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide;hydrochloride
CID 119948750
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772946
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-phenylpropanamide
CID 119949555
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119712627

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (CID 7772354) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@H](C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is UIUDCRIDQURVFQ-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H29NO5/c1-5-16(2)22(18-9-7-6-8-10-18)23(26)29-15-21(25)24-14-17-11-12-19(27-3)20(13-17)28-4/h6-13,16,22H,5,14-15H2,1-4H3,(H,24,25)/t16-,22-/m0/s1.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 399.49 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).