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

C12H15N3O4 — CID 61254044

IUPACmethyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC(=O)CN)c1
InChIInChI=1S/C12H15N3O4/c1-19-12(18)8-3-2-4-9(5-8)15-11(17)7-14-10(16)6-13/h2-5H,6-7,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyLWCMBTWFJJOMRU-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.51
Rot. Bonds5

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

methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate (PubChem CID 61254044) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
PubChem CID61254044
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNC(=O)CN)c1
InChIInChI=1S/C12H15N3O4/c1-19-12(18)8-3-2-4-9(5-8)15-11(17)7-14-10(16)6-13/h2-5H,6-7,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyLWCMBTWFJJOMRU-UHFFFAOYSA-N
XLogP-0.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
methyl N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]carbamate
CID 60927446
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
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-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 60851547
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-(carbamoylamino)benzoate
CID 2822841

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate (CID 61254044) is methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CNC(=O)CN)c1.
What is the InChIKey of methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate?
The InChIKey is LWCMBTWFJJOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-12(18)8-3-2-4-9(5-8)15-11(17)7-14-10(16)6-13/h2-5H,6-7,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate has a molecular weight of 265.27 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 61254044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).