methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate

C28H36N2O4S — CID 58797532

IUPACmethyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate
SMILESCCC(C)(C)c1ccc(S(=O)(=O)NCc2cc(N[C@H](C(=O)OC)C(C)C)c3ccccc3c2)cc1
InChIInChI=1S/C28H36N2O4S/c1-7-28(4,5)22-12-14-23(15-13-22)35(32,33)29-18-20-16-21-10-8-9-11-24(21)25(17-20)30-26(19(2)3)27(31)34-6/h8-17,19,26,29-30H,7,18H2,1-6H3/t26-/m0/s1
InChIKeyONIRAGZLXJSENY-SANMLTNESA-N
MW496.67 g/mol
LogP5.62
Rot. Bonds10

About methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate (PubChem CID 58797532) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate
PubChem CID58797532
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Namemethyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate
SMILESCCC(C)(C)c1ccc(S(=O)(=O)NCc2cc(N[C@H](C(=O)OC)C(C)C)c3ccccc3c2)cc1
InChIInChI=1S/C28H36N2O4S/c1-7-28(4,5)22-12-14-23(15-13-22)35(32,33)29-18-20-16-21-10-8-9-11-24(21)25(17-20)30-26(19(2)3)27(31)34-6/h8-17,19,26,29-30H,7,18H2,1-6H3/t26-/m0/s1
InChIKeyONIRAGZLXJSENY-SANMLTNESA-N
XLogP5.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
CID 58797193
(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797180
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
CID 3752840
N-hydroxy-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]acetamide
CID 58835324
N-[(4-tert-butylphenyl)methyl]naphthalene-2-sulfonamide
CID 3780847
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-(2-methylbutan-2-yl)-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3305277
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3699992
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
N-[1-(1H-indol-3-yl)propan-2-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 10249451
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide;hydrochloride
CID 119296315

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate (CID 58797532) is methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate is CCC(C)(C)c1ccc(S(=O)(=O)NCc2cc(N[C@H](C(=O)OC)C(C)C)c3ccccc3c2)cc1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate?
The InChIKey is ONIRAGZLXJSENY-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-7-28(4,5)22-12-14-23(15-13-22)35(32,33)29-18-20-16-21-10-8-9-11-24(21)25(17-20)30-26(19(2)3)27(31)34-6/h8-17,19,26,29-30H,7,18H2,1-6H3/t26-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate has a molecular weight of 496.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[3-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]naphthalen-1-yl]amino]butanoate is sourced from PubChem (CID 58797532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).