3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid

C13H23N3O3 — CID 170906430

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid
SMILESNCC(=O)NC(CC1CNC2CCCCC12)C(=O)O
InChIInChI=1S/C13H23N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h8-11,15H,1-7,14H2,(H,16,17)(H,18,19)
InChIKeyLNWNHWMXNSDDIP-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.32
Rot. Bonds5

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid (PubChem CID 170906430) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid
PubChem CID170906430
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid
SMILESNCC(=O)NC(CC1CNC2CCCCC12)C(=O)O
InChIInChI=1S/C13H23N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h8-11,15H,1-7,14H2,(H,16,17)(H,18,19)
InChIKeyLNWNHWMXNSDDIP-UHFFFAOYSA-N
XLogP-0.32
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid (CID 170906430) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid is NCC(=O)NC(CC1CNC2CCCCC12)C(=O)O.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid?
The InChIKey is LNWNHWMXNSDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h8-11,15H,1-7,14H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid is sourced from PubChem (CID 170906430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).