S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate

C19H29NO6S2 — CID 155291148

IUPACS-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate
SMILESCC(=O)SC[C@H](CCS(=O)(=O)OCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO6S2/c1-15(21)27-13-17(10-11-28(23,24)26-14-19(2,3)4)20-18(22)25-12-16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyFPKBNAGKSYFXTF-KRWDZBQOSA-N
MW431.58 g/mol
LogP3.34
Rot. Bonds10

About S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate

S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate (PubChem CID 155291148) has the molecular formula C19H29NO6S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate
PubChem CID155291148
Molecular FormulaC19H29NO6S2
Molecular Weight431.58 g/mol
Exact Mass431.14
IUPAC NameS-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate
SMILESCC(=O)SC[C@H](CCS(=O)(=O)OCC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO6S2/c1-15(21)27-13-17(10-11-28(23,24)26-14-19(2,3)4)20-18(22)25-12-16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyFPKBNAGKSYFXTF-KRWDZBQOSA-N
XLogP3.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The IUPAC name of S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate (CID 155291148) is S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate.
What is the SMILES notation for S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The canonical SMILES for S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate is CC(=O)SC[C@H](CCS(=O)(=O)OCC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The InChIKey is FPKBNAGKSYFXTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO6S2/c1-15(21)27-13-17(10-11-28(23,24)26-14-19(2,3)4)20-18(22)25-12-16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3,(H,20,22)/t17-/m0/s1.
What are the key properties of S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate?
S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate has a molecular weight of 431.58 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate is sourced from PubChem (CID 155291148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).