propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

C15H23NO3S — CID 58333942

IUPACpropan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCOc1ccc(CSC[C@@H](N)CC(=O)OC(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-15(17)8-13(16)10-20-9-12-4-6-14(18-3)7-5-12/h4-7,11,13H,8-10,16H2,1-3H3/t13-/m0/s1
InChIKeyIHUSQSJUVFOHIQ-ZDUSSCGKSA-N
MW297.42 g/mol
LogP2.60
Rot. Bonds8

About propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (PubChem CID 58333942) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
PubChem CID58333942
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namepropan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCOc1ccc(CSC[C@@H](N)CC(=O)OC(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-15(17)8-13(16)10-20-9-12-4-6-14(18-3)7-5-12/h4-7,11,13H,8-10,16H2,1-3H3/t13-/m0/s1
InChIKeyIHUSQSJUVFOHIQ-ZDUSSCGKSA-N
XLogP2.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The IUPAC name of propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (CID 58333942) is propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The canonical SMILES for propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is COc1ccc(CSC[C@@H](N)CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The InChIKey is IHUSQSJUVFOHIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)19-15(17)8-13(16)10-20-9-12-4-6-14(18-3)7-5-12/h4-7,11,13H,8-10,16H2,1-3H3/t13-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate has a molecular weight of 297.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 58333942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).