ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate

C21H24N2O7 — CID 99785580

IUPACethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN[C@H](C(=O)OC)c1ccc(OC)c(O)c1
InChIInChI=1S/C21H24N2O7/c1-4-30-20(26)14-7-5-6-8-15(14)23-18(25)12-22-19(21(27)29-3)13-9-10-17(28-2)16(24)11-13/h5-11,19,22,24H,4,12H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyCBSCYWQJZIPOKD-IBGZPJMESA-N
MW416.43 g/mol
LogP2.02
Rot. Bonds9

About ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate

ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate (PubChem CID 99785580) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
PubChem CID99785580
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN[C@H](C(=O)OC)c1ccc(OC)c(O)c1
InChIInChI=1S/C21H24N2O7/c1-4-30-20(26)14-7-5-6-8-15(14)23-18(25)12-22-19(21(27)29-3)13-9-10-17(28-2)16(24)11-13/h5-11,19,22,24H,4,12H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyCBSCYWQJZIPOKD-IBGZPJMESA-N
XLogP2.02
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl (2S)-2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-(3-fluoro-4-methoxyphenyl)acetate
CID 99786695
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108955430
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate
CID 97100294
ethyl 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501132
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
ethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzoate
CID 972202
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]benzoate
CID 110428281
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate (CID 99785580) is ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN[C@H](C(=O)OC)c1ccc(OC)c(O)c1.
What is the InChIKey of ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate?
The InChIKey is CBSCYWQJZIPOKD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-30-20(26)14-7-5-6-8-15(14)23-18(25)12-22-19(21(27)29-3)13-9-10-17(28-2)16(24)11-13/h5-11,19,22,24H,4,12H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate?
ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate has a molecular weight of 416.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 99785580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).