methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate

C13H17N3O4 — CID 134871129

IUPACmethyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate
SMILESCOC(=O)CNC(=O)N(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C13H17N3O4/c1-10(17)15-16(9-11-6-4-3-5-7-11)13(19)14-8-12(18)20-2/h3-7H,8-9H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyOJKCGYNBVPHVQP-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.42
Rot. Bonds4

About methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate

methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate (PubChem CID 134871129) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate
PubChem CID134871129
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate
SMILESCOC(=O)CNC(=O)N(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C13H17N3O4/c1-10(17)15-16(9-11-6-4-3-5-7-11)13(19)14-8-12(18)20-2/h3-7H,8-9H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyOJKCGYNBVPHVQP-UHFFFAOYSA-N
XLogP0.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate?
The IUPAC name of methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate (CID 134871129) is methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate?
The canonical SMILES for methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate is COC(=O)CNC(=O)N(Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate?
The InChIKey is OJKCGYNBVPHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-10(17)15-16(9-11-6-4-3-5-7-11)13(19)14-8-12(18)20-2/h3-7H,8-9H2,1-2H3,(H,14,19)(H,15,17).
What are the key properties of methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate?
methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate has a molecular weight of 279.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate is sourced from PubChem (CID 134871129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).