tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate

C22H32N2O4S — CID 70821190

IUPACtert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2CCSC2(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O4S/c1-14(25)23-16-9-7-15(8-10-16)13-18(20(27)28-21(2,3)4)24-19(26)17-11-12-29-22(17,5)6/h7-10,17-18H,11-13H2,1-6H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyWIQOHJASGOVCAP-MSOLQXFVSA-N
MW420.58 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate

tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate (PubChem CID 70821190) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate
PubChem CID70821190
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Nametert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2CCSC2(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O4S/c1-14(25)23-16-9-7-15(8-10-16)13-18(20(27)28-21(2,3)4)24-19(26)17-11-12-29-22(17,5)6/h7-10,17-18H,11-13H2,1-6H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyWIQOHJASGOVCAP-MSOLQXFVSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate (CID 70821190) is tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate is CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2CCSC2(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate?
The InChIKey is WIQOHJASGOVCAP-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-14(25)23-16-9-7-15(8-10-16)13-18(20(27)28-21(2,3)4)24-19(26)17-11-12-29-22(17,5)6/h7-10,17-18H,11-13H2,1-6H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate?
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate has a molecular weight of 420.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate is sourced from PubChem (CID 70821190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).