2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate

C19H29NO5S — CID 69020738

IUPAC2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)Cc1cc(O)cc2c1CCCC2.CSCCC(N)C(=O)O
InChIInChI=1S/C14H18O3.C5H11NO2S/c1-2-17-14(16)9-11-8-12(15)7-10-5-3-4-6-13(10)11;1-9-3-2-4(6)5(7)8/h7-8,15H,2-6,9H2,1H3;4H,2-3,6H2,1H3,(H,7,8)
InChIKeyVLNQDHJRSRDNTL-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.53
Rot. Bonds7

About 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate

2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate (PubChem CID 69020738) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate
PubChem CID69020738
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)Cc1cc(O)cc2c1CCCC2.CSCCC(N)C(=O)O
InChIInChI=1S/C14H18O3.C5H11NO2S/c1-2-17-14(16)9-11-8-12(15)7-10-5-3-4-6-13(10)11;1-9-3-2-4(6)5(7)8/h7-8,15H,2-6,9H2,1H3;4H,2-3,6H2,1H3,(H,7,8)
InChIKeyVLNQDHJRSRDNTL-UHFFFAOYSA-N
XLogP2.53
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate (CID 69020738) is 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate is CCOC(=O)Cc1cc(O)cc2c1CCCC2.CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate?
The InChIKey is VLNQDHJRSRDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.C5H11NO2S/c1-2-17-14(16)9-11-8-12(15)7-10-5-3-4-6-13(10)11;1-9-3-2-4(6)5(7)8/h7-8,15H,2-6,9H2,1H3;4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate?
2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate has a molecular weight of 383.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;ethyl 2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetate is sourced from PubChem (CID 69020738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).