methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate

C20H22N2O6 — CID 9343601

IUPACmethyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O6/c1-4-27-16-9-11-17(12-10-16)28-13(2)18(23)21-22-19(24)14-5-7-15(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeySDLNPXNMMXQFLB-ZDUSSCGKSA-N
MW386.40 g/mol
LogP2.10
Rot. Bonds7

About methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate

methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate (PubChem CID 9343601) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
PubChem CID9343601
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namemethyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O6/c1-4-27-16-9-11-17(12-10-16)28-13(2)18(23)21-22-19(24)14-5-7-15(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeySDLNPXNMMXQFLB-ZDUSSCGKSA-N
XLogP2.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8573954
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 9088677
N'-[2-(4-ethoxyphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 24503076
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
N'-[2-(4-ethylphenoxy)propanoyl]-4-prop-2-enoxybenzohydrazide
CID 4953506
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683
N'-[2-(4-ethylphenoxy)propanoyl]-4-hexoxybenzohydrazide
CID 4953511
N'-[2-(4-bromophenoxy)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 42910218
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2,4,5-trimethoxybenzohydrazide
CID 9343633
N'-[2-(4-cyanophenoxy)propanoyl]-4-ethylbenzohydrazide
CID 78780605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate (CID 9343601) is methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate?
The InChIKey is SDLNPXNMMXQFLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-27-16-9-11-17(12-10-16)28-13(2)18(23)21-22-19(24)14-5-7-15(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate?
methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate has a molecular weight of 386.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 9343601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).