methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C16H28N2O3 — CID 58963045

IUPACmethyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-8-6-5-7-10(11)9-12(18)15(20)21-4/h10-13H,5-9,17H2,1-4H3/t10?,11?,12-,13+/m0/s1
InChIKeyGASVNGNBTQNLCH-IFWUJCSASA-N
MW296.41 g/mol
LogP1.69
Rot. Bonds2

About methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 58963045) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID58963045
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-8-6-5-7-10(11)9-12(18)15(20)21-4/h10-13H,5-9,17H2,1-4H3/t10?,11?,12-,13+/m0/s1
InChIKeyGASVNGNBTQNLCH-IFWUJCSASA-N
XLogP1.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 77134934
methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124830272
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
methyl 1-(cyclohexylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 59799247
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131717593
propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69197311
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 88698759
benzyl (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 14514504

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 58963045) is methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is GASVNGNBTQNLCH-IFWUJCSASA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-8-6-5-7-10(11)9-12(18)15(20)21-4/h10-13H,5-9,17H2,1-4H3/t10?,11?,12-,13+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 58963045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).