ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate

C13H17N3O4 — CID 60895921

IUPACethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4/c1-2-20-12(18)8-15-11(17)7-16-13(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,17)(H,16,19)
InChIKeyDQCBCMGQSCKAJE-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.32
Rot. Bonds6

About ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate

ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate (PubChem CID 60895921) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate
PubChem CID60895921
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4/c1-2-20-12(18)8-15-11(17)7-16-13(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,17)(H,16,19)
InChIKeyDQCBCMGQSCKAJE-UHFFFAOYSA-N
XLogP-0.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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4-amino-N-[2-[2-(carbamoylamino)ethylamino]-2-oxoethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate (CID 60895921) is ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate?
The InChIKey is DQCBCMGQSCKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-12(18)8-15-11(17)7-16-13(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,17)(H,16,19).
What are the key properties of ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate?
ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate has a molecular weight of 279.30 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 60895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).