4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate

C15H18NO7- — CID 7278721

IUPAC4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO7/c1-21-10-5-4-9(8-11(10)22-2)14(15(20)23-3)16-12(17)6-7-13(18)19/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1
InChIKeyBEBAZQMYTFXWCE-AWEZNQCLSA-M
MW324.31 g/mol
LogP-0.44
Rot. Bonds8

About 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate

4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 7278721) has the molecular formula C15H18NO7- and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID7278721
Molecular FormulaC15H18NO7-
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Name4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO7/c1-21-10-5-4-9(8-11(10)22-2)14(15(20)23-3)16-12(17)6-7-13(18)19/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1
InChIKeyBEBAZQMYTFXWCE-AWEZNQCLSA-M
XLogP-0.44
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
6-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 61166957
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
methyl (2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-2-phenylacetate
CID 95313151
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate (CID 7278721) is 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate is COC(=O)[C@@H](NC(=O)CCC(=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is BEBAZQMYTFXWCE-AWEZNQCLSA-M. The full InChI is InChI=1S/C15H19NO7/c1-21-10-5-4-9(8-11(10)22-2)14(15(20)23-3)16-12(17)6-7-13(18)19/h4-5,8,14H,6-7H2,1-3H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate?
4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 324.31 g/mol, XLogP of -0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methoxy-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7278721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).