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

C31H41NO5S — CID 67155211

IUPACtert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
SMILESCC(C)CCN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C31H41NO5S/c1-22(2)17-18-32(29(23(3)4)30(33)37-31(5,6)7)38(34,35)28-16-14-25-19-27(15-13-26(25)20-28)36-21-24-11-9-8-10-12-24/h8-16,19-20,22-23,29H,17-18,21H2,1-7H3
InChIKeySNNSVGYTYMSKSE-UHFFFAOYSA-N
MW539.74 g/mol
LogP6.82
Rot. Bonds11

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

tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate (PubChem CID 67155211) has the molecular formula C31H41NO5S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
PubChem CID67155211
Molecular FormulaC31H41NO5S
Molecular Weight539.74 g/mol
Exact Mass539.27
IUPAC Nametert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
SMILESCC(C)CCN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C31H41NO5S/c1-22(2)17-18-32(29(23(3)4)30(33)37-31(5,6)7)38(34,35)28-16-14-25-19-27(15-13-26(25)20-28)36-21-24-11-9-8-10-12-24/h8-16,19-20,22-23,29H,17-18,21H2,1-7H3
InChIKeySNNSVGYTYMSKSE-UHFFFAOYSA-N
XLogP6.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate with MolForge

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Related Compounds

tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
CID 67155284
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
tert-butyl (2R)-2-[(2-amino-4-phenylmethoxyphenyl)sulfonyl-(2-bromoethyl)amino]-4-methylpentanoate
CID 11103645
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 87289862
(2R)-N-hydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-4-phenylbutanamide
CID 44608939
(2R)-N-hydroxy-2-[(7-hydroxynaphthalen-2-yl)sulfonyl-(3-methylbutyl)amino]-3-methylbutanamide
CID 57394732
tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
CID 71652385
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
N-hydroxy-3-methyl-2-[3-methylbutyl-(7-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 76747684
dimethyl (2R)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]pentanedioate
CID 25158678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate (CID 67155211) is tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate is CC(C)CCN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.
What is the InChIKey of tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate?
The InChIKey is SNNSVGYTYMSKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5S/c1-22(2)17-18-32(29(23(3)4)30(33)37-31(5,6)7)38(34,35)28-16-14-25-19-27(15-13-26(25)20-28)36-21-24-11-9-8-10-12-24/h8-16,19-20,22-23,29H,17-18,21H2,1-7H3.
What are the key properties of tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate?
tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate has a molecular weight of 539.74 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 67155211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).