2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid

C13H21N3O4 — CID 65320370

IUPAC2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H21N3O4/c17-11(14-8-12(18)19)7-15-13(20)16-6-2-4-9-3-1-5-10(9)16/h9-10H,1-8H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyXBVSNZCMGSPPOD-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds4

About 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid

2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid (PubChem CID 65320370) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid
PubChem CID65320370
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H21N3O4/c17-11(14-8-12(18)19)7-15-13(20)16-6-2-4-9-3-1-5-10(9)16/h9-10H,1-8H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyXBVSNZCMGSPPOD-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]acetyl]amino]acetic acid
CID 102727447
2-[[2-[(2-methylpyrrolidine-1-carbonyl)amino]acetyl]amino]acetic acid
CID 61207278
2-[[2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]acetyl]amino]acetic acid
CID 62478332
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645
2-[1-[(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81155971
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)acetate
CID 43404889
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylpentanoic acid
CID 82014108
(2R)-2-cyclobutyl-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-1-carboxamide
CID 97310729
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003595
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107841410
1-[(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446456

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid (CID 65320370) is 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)N1CCCC2CCCC21.
What is the InChIKey of 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is XBVSNZCMGSPPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c17-11(14-8-12(18)19)7-15-13(20)16-6-2-4-9-3-1-5-10(9)16/h9-10H,1-8H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid?
2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 65320370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).