phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate

C17H23NO6S — CID 142436648

IUPACphenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
SMILESCC(C)C(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)Oc1ccccc1
InChIInChI=1S/C17H23NO6S/c1-11(2)14(19)22-10-23-16(21)25-17(3,4)13(18)15(20)24-12-8-6-5-7-9-12/h5-9,11,13H,10,18H2,1-4H3/t13-/m0/s1
InChIKeyBNBXNJPTYOLVAU-ZDUSSCGKSA-N
MW369.44 g/mol
LogP2.72
Rot. Bonds7

About phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate

phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate (PubChem CID 142436648) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate.

Molecular Properties

Compound Namephenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
PubChem CID142436648
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namephenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
SMILESCC(C)C(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)Oc1ccccc1
InChIInChI=1S/C17H23NO6S/c1-11(2)14(19)22-10-23-16(21)25-17(3,4)13(18)15(20)24-12-8-6-5-7-9-12/h5-9,11,13H,10,18H2,1-4H3/t13-/m0/s1
InChIKeyBNBXNJPTYOLVAU-ZDUSSCGKSA-N
XLogP2.72
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?
The IUPAC name of phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate (CID 142436648) is phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate.
What is the SMILES notation for phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?
The canonical SMILES for phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate is CC(C)C(=O)OCOC(=O)SC(C)(C)[C@@H](N)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?
The InChIKey is BNBXNJPTYOLVAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11(2)14(19)22-10-23-16(21)25-17(3,4)13(18)15(20)24-12-8-6-5-7-9-12/h5-9,11,13H,10,18H2,1-4H3/t13-/m0/s1.
What are the key properties of phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?
phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate has a molecular weight of 369.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate is sourced from PubChem (CID 142436648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).