2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid

C9H14N4O4 — CID 107440643

IUPAC2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
SMILESN#CCCNC(=O)CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H14N4O4/c10-2-1-3-12-8(15)5-13(4-7(11)14)6-9(16)17/h1,3-6H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyRFTDSZLLYBYZKN-UHFFFAOYSA-N
MW242.23 g/mol
LogP-2.11
Rot. Bonds8

About 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 107440643) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID107440643
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
SMILESN#CCCNC(=O)CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H14N4O4/c10-2-1-3-12-8(15)5-13(4-7(11)14)6-9(16)17/h1,3-6H2,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyRFTDSZLLYBYZKN-UHFFFAOYSA-N
XLogP-2.11
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459
2-[(2-amino-2-oxoethyl)-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 107440295
2-[(2-amino-2-oxoethyl)-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]amino]acetic acid
CID 107440194
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
2-[(2-amino-2-oxoethyl)-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 107440755
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821797
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
N-(2-cyanoethyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62333195
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24707186
2-[[2-[[2-[[2-[bis(carboxymethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 23422762

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid (CID 107440643) is 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid is N#CCCNC(=O)CN(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is RFTDSZLLYBYZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c10-2-1-3-12-8(15)5-13(4-7(11)14)6-9(16)17/h1,3-6H2,(H2,11,14)(H,12,15)(H,16,17).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 242.23 g/mol, XLogP of -2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 107440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).