benzyl 2-[2-(carbamoylamino)propanoylamino]acetate

C13H17N3O4 — CID 4878802

IUPACbenzyl 2-[2-(carbamoylamino)propanoylamino]acetate
SMILESCC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O4/c1-9(16-13(14)19)12(18)15-7-11(17)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H3,14,16,19)
InChIKeyQJKBBBKDEIRKIS-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.10
Rot. Bonds6

About benzyl 2-[2-(carbamoylamino)propanoylamino]acetate

benzyl 2-[2-(carbamoylamino)propanoylamino]acetate (PubChem CID 4878802) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is benzyl 2-[2-(carbamoylamino)propanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(carbamoylamino)propanoylamino]acetate
PubChem CID4878802
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namebenzyl 2-[2-(carbamoylamino)propanoylamino]acetate
SMILESCC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O4/c1-9(16-13(14)19)12(18)15-7-11(17)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H3,14,16,19)
InChIKeyQJKBBBKDEIRKIS-UHFFFAOYSA-N
XLogP-0.10
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(carbamoylamino)propanoylamino]acetate?
The IUPAC name of benzyl 2-[2-(carbamoylamino)propanoylamino]acetate (CID 4878802) is benzyl 2-[2-(carbamoylamino)propanoylamino]acetate.
What is the SMILES notation for benzyl 2-[2-(carbamoylamino)propanoylamino]acetate?
The canonical SMILES for benzyl 2-[2-(carbamoylamino)propanoylamino]acetate is CC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(carbamoylamino)propanoylamino]acetate?
The InChIKey is QJKBBBKDEIRKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(16-13(14)19)12(18)15-7-11(17)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H3,14,16,19).
What are the key properties of benzyl 2-[2-(carbamoylamino)propanoylamino]acetate?
benzyl 2-[2-(carbamoylamino)propanoylamino]acetate has a molecular weight of 279.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(carbamoylamino)propanoylamino]acetate is sourced from PubChem (CID 4878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).