(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O4 — CID 124698350

IUPAC(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(NC(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)no1
InChIInChI=1S/C15H21N3O4/c1-9-6-13(17-22-9)16-14(19)8-18-11-5-3-2-4-10(11)7-12(18)15(20)21/h6,10-12H,2-5,7-8H2,1H3,(H,20,21)(H,16,17,19)/t10-,11-,12-/m0/s1
InChIKeyIIQYQCKGRUODJL-SRVKXCTJSA-N
MW307.35 g/mol
LogP1.64
Rot. Bonds4

About (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124698350) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124698350
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(NC(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)no1
InChIInChI=1S/C15H21N3O4/c1-9-6-13(17-22-9)16-14(19)8-18-11-5-3-2-4-10(11)7-12(18)15(20)21/h6,10-12H,2-5,7-8H2,1H3,(H,20,21)(H,16,17,19)/t10-,11-,12-/m0/s1
InChIKeyIIQYQCKGRUODJL-SRVKXCTJSA-N
XLogP1.64
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124698350) is (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(NC(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)no1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IIQYQCKGRUODJL-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9-6-13(17-22-9)16-14(19)8-18-11-5-3-2-4-10(11)7-12(18)15(20)21/h6,10-12H,2-5,7-8H2,1H3,(H,20,21)(H,16,17,19)/t10-,11-,12-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).