benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate

C19H29NO5S — CID 54307021

IUPACbenzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate
SMILESCC(=O)[C@H](CC(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-14(2)11-17(15(3)21)18(12-20(4)26(5,23)24)19(22)25-13-16-9-7-6-8-10-16/h6-10,14,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1
InChIKeySIGBWSAYGPMOAT-ROUUACIJSA-N
MW383.51 g/mol
LogP2.49
Rot. Bonds10

About benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate

benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate (PubChem CID 54307021) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate
PubChem CID54307021
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Namebenzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate
SMILESCC(=O)[C@H](CC(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-14(2)11-17(15(3)21)18(12-20(4)26(5,23)24)19(22)25-13-16-9-7-6-8-10-16/h6-10,14,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1
InChIKeySIGBWSAYGPMOAT-ROUUACIJSA-N
XLogP2.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
CID 54057924
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate?
The IUPAC name of benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate (CID 54307021) is benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate.
What is the SMILES notation for benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate?
The canonical SMILES for benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate is CC(=O)[C@H](CC(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate?
The InChIKey is SIGBWSAYGPMOAT-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-14(2)11-17(15(3)21)18(12-20(4)26(5,23)24)19(22)25-13-16-9-7-6-8-10-16/h6-10,14,17-18H,11-13H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate?
benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate has a molecular weight of 383.51 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate is sourced from PubChem (CID 54307021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).