methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate

C13H16N2O5 — CID 112999894

IUPACmethyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
SMILESCCOC(=O)NCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(18)14-8-11(16)15-10-6-4-5-9(7-10)12(17)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyUTCVTXRRSRYBFI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate

methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate (PubChem CID 112999894) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
PubChem CID112999894
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
SMILESCCOC(=O)NCC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(18)14-8-11(16)15-10-6-4-5-9(7-10)12(17)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyUTCVTXRRSRYBFI-UHFFFAOYSA-N
XLogP1.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
CID 26689674
methyl 3-[[2-[(2,6-dimethoxybenzoyl)amino]acetyl]amino]benzoate
CID 112999873
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
ethyl N-[2-(3,4-dimethylanilino)-2-oxoethyl]carbamate
CID 47187195
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate (CID 112999894) is methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate is CCOC(=O)NCC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate?
The InChIKey is UTCVTXRRSRYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-20-13(18)14-8-11(16)15-10-6-4-5-9(7-10)12(17)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate?
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate has a molecular weight of 280.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 112999894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).