(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid

C13H23N3O4 — CID 107826947

IUPAC(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NC1CCN2CCCCC12)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H23N3O4/c17-8-5-10(12(18)19)15-13(20)14-9-4-7-16-6-2-1-3-11(9)16/h9-11,17H,1-8H2,(H,18,19)(H2,14,15,20)/t9?,10-,11?/m1/s1
InChIKeyNVPJCWDTJWHERD-HSOILSAZSA-N
MW285.34 g/mol
LogP-0.25
Rot. Bonds5

About (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid

(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 107826947) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID107826947
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NC1CCN2CCCCC12)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H23N3O4/c17-8-5-10(12(18)19)15-13(20)14-9-4-7-16-6-2-1-3-11(9)16/h9-11,17H,1-8H2,(H,18,19)(H2,14,15,20)/t9?,10-,11?/m1/s1
InChIKeyNVPJCWDTJWHERD-HSOILSAZSA-N
XLogP-0.25
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)pentanoic acid
CID 107566553
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
CID 78972359
(2R)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)propanoic acid
CID 78972537
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381
(2S)-4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 107827757
(2S)-4-hydroxy-2-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 107826156
4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 55173209
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-hydroxybutanamide
CID 79200616
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504961
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
(2R)-4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 107826759
4-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 54949791

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid (CID 107826947) is (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid is O=C(NC1CCN2CCCCC12)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is NVPJCWDTJWHERD-HSOILSAZSA-N. The full InChI is InChI=1S/C13H23N3O4/c17-8-5-10(12(18)19)15-13(20)14-9-4-7-16-6-2-1-3-11(9)16/h9-11,17H,1-8H2,(H,18,19)(H2,14,15,20)/t9?,10-,11?/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid?
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107826947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).