2-[benzylcarbamoyl(methylamino)amino]acetic acid

C11H15N3O3 — CID 68944588

IUPAC2-[benzylcarbamoyl(methylamino)amino]acetic acid
SMILESCNN(CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C11H15N3O3/c1-12-14(8-10(15)16)11(17)13-7-9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyDYRIAMLDROUPMB-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.42
Rot. Bonds5

About 2-[benzylcarbamoyl(methylamino)amino]acetic acid

2-[benzylcarbamoyl(methylamino)amino]acetic acid (PubChem CID 68944588) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(methylamino)amino]acetic acid.

Molecular Properties

Compound Name2-[benzylcarbamoyl(methylamino)amino]acetic acid
PubChem CID68944588
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[benzylcarbamoyl(methylamino)amino]acetic acid
SMILESCNN(CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C11H15N3O3/c1-12-14(8-10(15)16)11(17)13-7-9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyDYRIAMLDROUPMB-UHFFFAOYSA-N
XLogP0.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-hydroxy-1-methylurea
CID 22900753
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
2-[(2-amino-2-oxoethyl)carbamoyl-(benzylcarbamoyl)amino]acetic acid
CID 155490415
N-benzyl-2-(diethylamino)acetamide
CID 969777
1-benzyl-3-methylurea;ethane
CID 90763782
N-benzylcarbamate;trimethylazanium
CID 66870081
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
2-[(4-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61194395
2-[(benzylcarbamoylamino)-prop-1-enylamino]acetic acid
CID 172817337
2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133
N-(2-aminoethyl)-N-(benzylcarbamoyl)acetamide
CID 108871331

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(methylamino)amino]acetic acid?
The IUPAC name of 2-[benzylcarbamoyl(methylamino)amino]acetic acid (CID 68944588) is 2-[benzylcarbamoyl(methylamino)amino]acetic acid.
What is the SMILES notation for 2-[benzylcarbamoyl(methylamino)amino]acetic acid?
The canonical SMILES for 2-[benzylcarbamoyl(methylamino)amino]acetic acid is CNN(CC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[benzylcarbamoyl(methylamino)amino]acetic acid?
The InChIKey is DYRIAMLDROUPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-12-14(8-10(15)16)11(17)13-7-9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[benzylcarbamoyl(methylamino)amino]acetic acid?
2-[benzylcarbamoyl(methylamino)amino]acetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl(methylamino)amino]acetic acid is sourced from PubChem (CID 68944588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).