(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid

C12H21N3O3 — CID 54967508

IUPAC(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NC1CCN2CCCCC12)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(11(16)17)13-12(18)14-9-5-7-15-6-3-2-4-10(9)15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8-,9?,10?/m0/s1
InChIKeyFMHKKLMUJXAJGC-IDKOKCKLSA-N
MW255.32 g/mol
LogP0.39
Rot. Bonds3

About (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid

(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid (PubChem CID 54967508) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
PubChem CID54967508
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NC1CCN2CCCCC12)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(11(16)17)13-12(18)14-9-5-7-15-6-3-2-4-10(9)15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8-,9?,10?/m0/s1
InChIKeyFMHKKLMUJXAJGC-IDKOKCKLSA-N
XLogP0.39
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid (CID 54967508) is (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid is C[C@H](NC(=O)NC1CCN2CCCCC12)C(=O)O.
What is the InChIKey of (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid?
The InChIKey is FMHKKLMUJXAJGC-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(11(16)17)13-12(18)14-9-5-7-15-6-3-2-4-10(9)15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8-,9?,10?/m0/s1.
What are the key properties of (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid?
(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 54967508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).