tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate

C25H37NO4S — CID 67155284

IUPACtert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
SMILESCc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)OC(C)(C)C)C(C)C)ccc2c1
InChIInChI=1S/C25H37NO4S/c1-17(2)13-14-26(23(18(3)4)24(27)30-25(6,7)8)31(28,29)22-12-11-20-15-19(5)9-10-21(20)16-22/h9-12,15-18,23H,13-14H2,1-8H3/t23-/m1/s1
InChIKeyLWNYDJIPVJLCRS-HSZRJFAPSA-N
MW447.64 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate

tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate (PubChem CID 67155284) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
PubChem CID67155284
Molecular FormulaC25H37NO4S
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Nametert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
SMILESCc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)OC(C)(C)C)C(C)C)ccc2c1
InChIInChI=1S/C25H37NO4S/c1-17(2)13-14-26(23(18(3)4)24(27)30-25(6,7)8)31(28,29)22-12-11-20-15-19(5)9-10-21(20)16-22/h9-12,15-18,23H,13-14H2,1-8H3/t23-/m1/s1
InChIKeyLWNYDJIPVJLCRS-HSZRJFAPSA-N
XLogP5.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
CID 67155211
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 87289862
N-hydroxy-3-methyl-2-[3-methylbutyl-(7-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 76747684
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
(2R)-N-hydroxy-2-[(7-hydroxynaphthalen-2-yl)sulfonyl-(3-methylbutyl)amino]-3-methylbutanamide
CID 57394732
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
(2R)-2-[(7-aminonaphthalen-2-yl)sulfonyl-(3-methylbutyl)amino]-N-hydroxypropanamide
CID 143926014
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
(2R)-N-hydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-4-phenylbutanamide
CID 44608939
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11269091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate (CID 67155284) is tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate is Cc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)OC(C)(C)C)C(C)C)ccc2c1.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate?
The InChIKey is LWNYDJIPVJLCRS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H37NO4S/c1-17(2)13-14-26(23(18(3)4)24(27)30-25(6,7)8)31(28,29)22-12-11-20-15-19(5)9-10-21(20)16-22/h9-12,15-18,23H,13-14H2,1-8H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate?
tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate has a molecular weight of 447.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 67155284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).