ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate

C15H21NO2S — CID 63034861

IUPACethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)14(16)8-9-19-13-7-6-11-4-3-5-12(11)10-13/h6-7,10,14H,2-5,8-9,16H2,1H3
InChIKeyQFMVLRDAXHMZPH-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate

ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate (PubChem CID 63034861) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
PubChem CID63034861
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSc1ccc2c(c1)CCC2
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)14(16)8-9-19-13-7-6-11-4-3-5-12(11)10-13/h6-7,10,14H,2-5,8-9,16H2,1H3
InChIKeyQFMVLRDAXHMZPH-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanamide
CID 63033798
ethyl 4-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 54927474
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
ethyl 2-(2,3-dihydro-1H-inden-5-yl)-2-(dimethylamino)acetate
CID 116914231
N-butan-2-yl-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 60652410
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methoxy-N-methylacetamide
CID 60656256
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109478875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate (CID 63034861) is ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate is CCOC(=O)C(N)CCSc1ccc2c(c1)CCC2.
What is the InChIKey of ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate?
The InChIKey is QFMVLRDAXHMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)14(16)8-9-19-13-7-6-11-4-3-5-12(11)10-13/h6-7,10,14H,2-5,8-9,16H2,1H3.
What are the key properties of ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate?
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate has a molecular weight of 279.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate is sourced from PubChem (CID 63034861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).