1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H21N3O4 — CID 43358428

IUPAC1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(N)=O)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H21N3O4/c1-7(15-13(14)20)11(17)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h7-10H,2-6H2,1H3,(H,18,19)(H3,14,15,20)
InChIKeyJZJDOBZCFDRRTM-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.29
Rot. Bonds3

About 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 43358428) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID43358428
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(N)=O)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C13H21N3O4/c1-7(15-13(14)20)11(17)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h7-10H,2-6H2,1H3,(H,18,19)(H3,14,15,20)
InChIKeyJZJDOBZCFDRRTM-UHFFFAOYSA-N
XLogP0.29
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 43358428) is 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(NC(N)=O)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JZJDOBZCFDRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-7(15-13(14)20)11(17)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h7-10H,2-6H2,1H3,(H,18,19)(H3,14,15,20).
What are the key properties of 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 43358428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).