1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H21N3O4 — CID 61201296

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

About 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61201296) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61201296
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(=O)N1C(C(=O)O)CC2CCCCC21)C(N)=O
InChIInChI=1S/C13H21N3O4/c1-7(11(14)17)15-13(20)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h7-10H,2-6H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyQRXBGSXXSBYFER-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

Analyze 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61201296) is 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(NC(=O)N1C(C(=O)O)CC2CCCCC21)C(N)=O.
What is the InChIKey of 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QRXBGSXXSBYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-7(11(14)17)15-13(20)16-9-5-3-2-4-8(9)6-10(16)12(18)19/h7-10H,2-6H2,1H3,(H2,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(1-amino-1-oxopropan-2-yl)carbamoyl]-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-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61201296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).