2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid

C14H23N3O4 — CID 102727447

IUPAC2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H23N3O4/c18-12(15-9-13(19)20)8-16-14(21)17-7-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20)/t10-,11-/m1/s1
InChIKeyUCZKPXXJRPBAIS-GHMZBOCLSA-N
MW297.36 g/mol
LogP0.55
Rot. Bonds4

About 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid

2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid (PubChem CID 102727447) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
PubChem CID102727447
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H23N3O4/c18-12(15-9-13(19)20)8-16-14(21)17-7-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20)/t10-,11-/m1/s1
InChIKeyUCZKPXXJRPBAIS-GHMZBOCLSA-N
XLogP0.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8686065
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 11931310
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 11931311
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931368
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931369
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931370
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931371
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 11931385
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 11931386
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 11931387
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 11931388
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 11931397

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid (CID 102727447) is 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid?
The InChIKey is UCZKPXXJRPBAIS-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-12(15-9-13(19)20)8-16-14(21)17-7-3-5-10-4-1-2-6-11(10)17/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20)/t10-,11-/m1/s1.
What are the key properties of 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid has a molecular weight of 297.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 102727447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).