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

C17H25NO5 — CID 2372721

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
SMILESCCC[C@H](C)C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-5-6-12(2)17(20)23-11-16(19)18-10-13-7-8-14(21-3)15(9-13)22-4/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyBBBDBTIKIOOMQI-LBPRGKRZSA-N
MW323.39 g/mol
LogP2.30
Rot. Bonds9

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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate (PubChem CID 2372721) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
PubChem CID2372721
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
SMILESCCC[C@H](C)C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-5-6-12(2)17(20)23-11-16(19)18-10-13-7-8-14(21-3)15(9-13)22-4/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyBBBDBTIKIOOMQI-LBPRGKRZSA-N
XLogP2.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772354
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
(4-ethoxy-3-methoxyphenyl)methyl 2-methylpentanoate
CID 78790842
N-ethyl-2-[2-methoxy-4-[[[(2R)-pentan-2-yl]amino]methyl]phenoxy]acetamide
CID 95901020
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
3-amino-N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]butanamide
CID 119734347
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate (CID 2372721) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate is CCC[C@H](C)C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate?
The InChIKey is BBBDBTIKIOOMQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-6-12(2)17(20)23-11-16(19)18-10-13-7-8-14(21-3)15(9-13)22-4/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate has a molecular weight of 323.39 g/mol, XLogP of 2.30, 9 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)-2-methylpentanoate is sourced from PubChem (CID 2372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).