(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C19H27NO7 — CID 58301724

IUPAC(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(CC(=O)NC[C@H](CC(=O)OC(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C19H27NO7/c1-19(2,3)27-17(22)10-13(18(23)24)11-20-16(21)9-12-6-7-14(25-4)15(8-12)26-5/h6-8,13H,9-11H2,1-5H3,(H,20,21)(H,23,24)/t13-/m0/s1
InChIKeyHNAVIKFYNBOWTC-ZDUSSCGKSA-N
MW381.43 g/mol
LogP1.80
Rot. Bonds9

About (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 58301724) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID58301724
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(CC(=O)NC[C@H](CC(=O)OC(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C19H27NO7/c1-19(2,3)27-17(22)10-13(18(23)24)11-20-16(21)9-12-6-7-14(25-4)15(8-12)26-5/h6-8,13H,9-11H2,1-5H3,(H,20,21)(H,23,24)/t13-/m0/s1
InChIKeyHNAVIKFYNBOWTC-ZDUSSCGKSA-N
XLogP1.80
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 66741733
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 114315916
N-(4-amino-2,2-dimethylbutyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106140185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 58301724) is (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COc1ccc(CC(=O)NC[C@H](CC(=O)OC(C)(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HNAVIKFYNBOWTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27NO7/c1-19(2,3)27-17(22)10-13(18(23)24)11-20-16(21)9-12-6-7-14(25-4)15(8-12)26-5/h6-8,13H,9-11H2,1-5H3,(H,20,21)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 58301724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).