4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid

C12H23NO4S — CID 114226857

IUPAC4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)CSC(C)(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4S/c1-5-17-9(6-11(15)16)7-13-10(14)8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyYVHIHAQHFSIIOG-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.51
Rot. Bonds8

About 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid

4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid (PubChem CID 114226857) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
PubChem CID114226857
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)CSC(C)(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4S/c1-5-17-9(6-11(15)16)7-13-10(14)8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyYVHIHAQHFSIIOG-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
3-ethoxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 114226874
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
2-tert-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120651812
2-tert-butylsulfanyl-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829687
3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 114227172
4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
CID 114227219
2-tert-butylsulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 113248427
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-ethoxybutanoic acid
CID 114227148
ethane;N-[(2R)-2-ethoxybutyl]propanamide;molecular hydrogen
CID 170582963
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid?
The IUPAC name of 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid (CID 114226857) is 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid.
What is the SMILES notation for 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid?
The canonical SMILES for 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid is CCOC(CNC(=O)CSC(C)(C)C)CC(=O)O.
What is the InChIKey of 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid?
The InChIKey is YVHIHAQHFSIIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-5-17-9(6-11(15)16)7-13-10(14)8-18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid?
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid is sourced from PubChem (CID 114226857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).