benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate

C26H33N3O5S — CID 57107304

IUPACbenzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCN(CCN(C)C(=O)N1CCSCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O5S/c1-27(25(31)29-15-17-35-18-16-29)13-14-28(2)26(32)34-23(19-21-9-5-3-6-10-21)24(30)33-20-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m0/s1
InChIKeyGNIWKZWDZIBQEX-QHCPKHFHSA-N
MW499.63 g/mol
LogP3.51
Rot. Bonds9

About benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate

benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate (PubChem CID 57107304) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
PubChem CID57107304
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Namebenzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCN(CCN(C)C(=O)N1CCSCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O5S/c1-27(25(31)29-15-17-35-18-16-29)13-14-28(2)26(32)34-23(19-21-9-5-3-6-10-21)24(30)33-20-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m0/s1
InChIKeyGNIWKZWDZIBQEX-QHCPKHFHSA-N
XLogP3.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate (CID 57107304) is benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate is CN(CCN(C)C(=O)N1CCSCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is GNIWKZWDZIBQEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-27(25(31)29-15-17-35-18-16-29)13-14-28(2)26(32)34-23(19-21-9-5-3-6-10-21)24(30)33-20-22-11-7-4-8-12-22/h3-12,23H,13-20H2,1-2H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 499.63 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 57107304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).