methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate

C12H15N3O5 — CID 82350119

IUPACmethyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN)c(OCC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-19-12(18)7-2-3-8(15-11(17)5-13)9(4-7)20-6-10(14)16/h2-4H,5-6,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyYJPQQDLKRLIJLR-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.77
Rot. Bonds6

About methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate

methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate (PubChem CID 82350119) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
PubChem CID82350119
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN)c(OCC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-19-12(18)7-2-3-8(15-11(17)5-13)9(4-7)20-6-10(14)16/h2-4H,5-6,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyYJPQQDLKRLIJLR-UHFFFAOYSA-N
XLogP-0.77
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 4-(4-aminopentanoylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 120562030
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
CID 120592195
methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate
CID 54755367
methyl 3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-4-chlorobenzoate
CID 55429549
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate (CID 82350119) is methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate is COC(=O)c1ccc(NC(=O)CN)c(OCC(N)=O)c1.
What is the InChIKey of methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is YJPQQDLKRLIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-12(18)7-2-3-8(15-11(17)5-13)9(4-7)20-6-10(14)16/h2-4H,5-6,13H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate?
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 281.27 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 82350119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).