methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate

C22H24N2O7 — CID 70317968

IUPACmethyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)CN(Cc1ccc(C(=O)OC)cc1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O7/c1-29-20(26)14-24(13-16-8-10-18(11-9-16)21(27)30-2)19(25)12-23-22(28)31-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,28)
InChIKeyNIQGCEWDBXKPDD-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.90
Rot. Bonds9

About methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate

methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate (PubChem CID 70317968) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
PubChem CID70317968
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namemethyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)CN(Cc1ccc(C(=O)OC)cc1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O7/c1-29-20(26)14-24(13-16-8-10-18(11-9-16)21(27)30-2)19(25)12-23-22(28)31-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,28)
InChIKeyNIQGCEWDBXKPDD-UHFFFAOYSA-N
XLogP1.90
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 165342996
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 91170679
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 102368678
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate (CID 70317968) is methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate is COC(=O)CN(Cc1ccc(C(=O)OC)cc1)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The InChIKey is NIQGCEWDBXKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-29-20(26)14-24(13-16-8-10-18(11-9-16)21(27)30-2)19(25)12-23-22(28)31-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,28).
What are the key properties of methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate has a molecular weight of 428.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 70317968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).