(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H21NO3S — CID 125152799

IUPAC(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS[C@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(18-2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10-,11+/m1/s1
InChIKeyQNDWMDAPHYSCIP-DBIOUOCHSA-N
MW271.38 g/mol
LogP1.98
Rot. Bonds3

About (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152799) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152799
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCS[C@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(18-2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10-,11+/m1/s1
InChIKeyQNDWMDAPHYSCIP-DBIOUOCHSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61174640
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-[2-hydroxyethyl(methyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61204091
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152799) is (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CS[C@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QNDWMDAPHYSCIP-DBIOUOCHSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8(18-2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10-,11+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).