methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate

C16H25NO5S — CID 44602043

IUPACmethyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate
SMILESCOCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H25NO5S/c1-13(2)15(16(18)22-4)17(23(19,20)11-10-21-3)12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyNTXNDOMLBYBINQ-HNNXBMFYSA-N
MW343.44 g/mol
LogP1.66
Rot. Bonds9

About methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate

methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate (PubChem CID 44602043) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate
PubChem CID44602043
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Namemethyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate
SMILESCOCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H25NO5S/c1-13(2)15(16(18)22-4)17(23(19,20)11-10-21-3)12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyNTXNDOMLBYBINQ-HNNXBMFYSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate (CID 44602043) is methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate is COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate?
The InChIKey is NTXNDOMLBYBINQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-13(2)15(16(18)22-4)17(23(19,20)11-10-21-3)12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate has a molecular weight of 343.44 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 44602043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).