methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate

C17H21NO3S — CID 143925978

IUPACmethyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO3S/c1-12(2)10-16(17(19)21-3)18-22(20)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11-12,16,18H,10H2,1-3H3/t16-,22?/m1/s1
InChIKeyWSHOOBIJTTUIIL-XESZBRCGSA-N
MW319.43 g/mol
LogP3.04
Rot. Bonds6

About methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate

methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate (PubChem CID 143925978) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate
PubChem CID143925978
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Namemethyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO3S/c1-12(2)10-16(17(19)21-3)18-22(20)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11-12,16,18H,10H2,1-3H3/t16-,22?/m1/s1
InChIKeyWSHOOBIJTTUIIL-XESZBRCGSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfonylmethyl)pentanoate
CID 58256208
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate
CID 9113240
methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate
CID 91140768
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
CID 102483861
ethyl 3-naphthalen-2-ylsulfinylpropanoate
CID 61302771
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate (CID 143925978) is methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate is COC(=O)[C@@H](CC(C)C)NS(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate?
The InChIKey is WSHOOBIJTTUIIL-XESZBRCGSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12(2)10-16(17(19)21-3)18-22(20)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11-12,16,18H,10H2,1-3H3/t16-,22?/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate?
methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate has a molecular weight of 319.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate is sourced from PubChem (CID 143925978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).