2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid

C9H14N4O4 — CID 61184711

IUPAC2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(CCC#N)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-13(4-2-3-10)9(17)12-5-7(14)11-6-8(15)16/h2,4-6H2,1H3,(H,11,14)(H,12,17)(H,15,16)
InChIKeyYIICYMYSIRASGS-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.26
Rot. Bonds6

About 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid (PubChem CID 61184711) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
PubChem CID61184711
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(CCC#N)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-13(4-2-3-10)9(17)12-5-7(14)11-6-8(15)16/h2,4-6H2,1H3,(H,11,14)(H,12,17)(H,15,16)
InChIKeyYIICYMYSIRASGS-UHFFFAOYSA-N
XLogP-1.26
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(((Methylamino)carbonyl)(2-(methylamino)-2-oxoethyl)amino)acetic acid
CID 373588
2-[[2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61607322
2-[[2-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 65537164
2-[[Methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263928
2-[[[2-(Methylamino)-2-oxoethyl]-propylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264189
2-[[2-Oxo-2-(propylamino)ethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265650
2-[(2-Amino-2-oxoethyl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 107438715
2-[[2-[[2-[[2-(Ethylamino)-2-oxoethyl]-[(propanoylamino)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-propanoylamino]acetic acid
CID 20671538
2-[6,12-Bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid
CID 23212206
2-[[2-(Butylcarbamoylamino)acetyl]amino]acetic acid
CID 25058025
2-[2-[Carbamoyl(propyl)amino]ethylamino]acetic acid
CID 57517082
2-[[2-[[2-[[(2-Aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid
CID 59082681

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid (CID 61184711) is 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid is CN(CCC#N)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid?
The InChIKey is YIICYMYSIRASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-13(4-2-3-10)9(17)12-5-7(14)11-6-8(15)16/h2,4-6H2,1H3,(H,11,14)(H,12,17)(H,15,16).
What are the key properties of 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid has a molecular weight of 242.23 g/mol, XLogP of -1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 61184711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).