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

C20H31NO5S — CID 58334337

IUPACpropan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(CSC[C@H](CC(=O)OC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO5S/c1-14(2)25-18(22)11-16(21-19(23)26-20(3,4)5)13-27-12-15-7-9-17(24-6)10-8-15/h7-10,14,16H,11-13H2,1-6H3,(H,21,23)/t16-/m0/s1
InChIKeyBENQLNYSKOGSLY-INIZCTEOSA-N
MW397.54 g/mol
LogP4.16
Rot. Bonds9

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

propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58334337) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58334337
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Namepropan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(CSC[C@H](CC(=O)OC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO5S/c1-14(2)25-18(22)11-16(21-19(23)26-20(3,4)5)13-27-12-15-7-9-17(24-6)10-8-15/h7-10,14,16H,11-13H2,1-6H3,(H,21,23)/t16-/m0/s1
InChIKeyBENQLNYSKOGSLY-INIZCTEOSA-N
XLogP4.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58334337) is propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(CSC[C@H](CC(=O)OC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BENQLNYSKOGSLY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-14(2)25-18(22)11-16(21-19(23)26-20(3,4)5)13-27-12-15-7-9-17(24-6)10-8-15/h7-10,14,16H,11-13H2,1-6H3,(H,21,23)/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 397.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58334337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).