disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate

C39H46N4Na2O11 — CID 159730048

IUPACdisodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate
SMILESCN(/C=N/CC(=O)[O-])c1ccc(C(=O)OCc2ccccc2)cc1.CO.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1.NCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H18N2O4.C18H21NO4.C2H5NO2.CH4O.2Na/c1-20(13-19-11-17(21)22)16-9-7-15(8-10-16)18(23)24-12-14-5-3-2-4-6-14;1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;3-1-2(4)5;1-2;;/h2-10,13H,11-12H2,1H3,(H,21,22);4-12,18H,13H2,1-3H3;1,3H2,(H,4,5);2H,1H3;;/q;;;;2*+1/p-2/b19-13+;;;;;
InChIKeyNBCXQWLFLGNJKQ-OFPRTTQDSA-L
MW792.79 g/mol
LogP-4.37
Rot. Bonds15

About disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate

disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate (PubChem CID 159730048) has the molecular formula C39H46N4Na2O11 and a molecular weight of 792.79 g/mol. Its IUPAC name is disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate.

Molecular Properties

Compound Namedisodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate
PubChem CID159730048
Molecular FormulaC39H46N4Na2O11
Molecular Weight792.79 g/mol
Exact Mass792.30
IUPAC Namedisodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate
SMILESCN(/C=N/CC(=O)[O-])c1ccc(C(=O)OCc2ccccc2)cc1.CO.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1.NCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H18N2O4.C18H21NO4.C2H5NO2.CH4O.2Na/c1-20(13-19-11-17(21)22)16-9-7-15(8-10-16)18(23)24-12-14-5-3-2-4-6-14;1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;3-1-2(4)5;1-2;;/h2-10,13H,11-12H2,1H3,(H,21,22);4-12,18H,13H2,1-3H3;1,3H2,(H,4,5);2H,1H3;;/q;;;;2*+1/p-2/b19-13+;;;;;
InChIKeyNBCXQWLFLGNJKQ-OFPRTTQDSA-L
XLogP-4.37
TPSA216.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 5-4.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
CID 158418727
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
benzyl 4-dimethylboranylbenzoate
CID 58436969
pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18083751

Frequently Asked Questions

What is the IUPAC name of disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate?
The IUPAC name of disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate (CID 159730048) is disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate.
What is the SMILES notation for disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate?
The canonical SMILES for disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate is CN(/C=N/CC(=O)[O-])c1ccc(C(=O)OCc2ccccc2)cc1.CO.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1.NCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate?
The InChIKey is NBCXQWLFLGNJKQ-OFPRTTQDSA-L. The full InChI is InChI=1S/C18H18N2O4.C18H21NO4.C2H5NO2.CH4O.2Na/c1-20(13-19-11-17(21)22)16-9-7-15(8-10-16)18(23)24-12-14-5-3-2-4-6-14;1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;3-1-2(4)5;1-2;;/h2-10,13H,11-12H2,1H3,(H,21,22);4-12,18H,13H2,1-3H3;1,3H2,(H,4,5);2H,1H3;;/q;;;;2*+1/p-2/b19-13+;;;;;.
What are the key properties of disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate?
disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate has a molecular weight of 792.79 g/mol, XLogP of -4.37, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate is sourced from PubChem (CID 159730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).