(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

C17H23NO4S — CID 57020254

IUPAC(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(CSC1Cc2ccccc2C1)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H23NO4S/c1-3-22-17(21)15(18-11(2)16(19)20)10-23-14-8-12-6-4-5-7-13(12)9-14/h4-7,11,14-15,18H,3,8-10H2,1-2H3,(H,19,20)/t11-,15?/m0/s1
InChIKeyQXZUFCZZHLYLSW-VPHXOMNUSA-N
MW337.44 g/mol
LogP1.88
Rot. Bonds8

About (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 57020254) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID57020254
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(CSC1Cc2ccccc2C1)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H23NO4S/c1-3-22-17(21)15(18-11(2)16(19)20)10-23-14-8-12-6-4-5-7-13(12)9-14/h4-7,11,14-15,18H,3,8-10H2,1-2H3,(H,19,20)/t11-,15?/m0/s1
InChIKeyQXZUFCZZHLYLSW-VPHXOMNUSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (CID 57020254) is (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is CCOC(=O)C(CSC1Cc2ccccc2C1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is QXZUFCZZHLYLSW-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-22-17(21)15(18-11(2)16(19)20)10-23-14-8-12-6-4-5-7-13(12)9-14/h4-7,11,14-15,18H,3,8-10H2,1-2H3,(H,19,20)/t11-,15?/m0/s1.
What are the key properties of (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 337.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 57020254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).