tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate

C20H26N2O4S — CID 75113060

IUPACtert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)C(CCN)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)26-19(23)18(13-14-21)22-27(24,25)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,22H,13-14,21H2,1-3H3
InChIKeySAEUSWVHLOFFSJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate

tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate (PubChem CID 75113060) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
PubChem CID75113060
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nametert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)C(CCN)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)26-19(23)18(13-14-21)22-27(24,25)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,22H,13-14,21H2,1-3H3
InChIKeySAEUSWVHLOFFSJ-UHFFFAOYSA-N
XLogP2.69
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
CID 57187160
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate (CID 75113060) is tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate is CC(C)(C)OC(=O)C(CCN)NS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The InChIKey is SAEUSWVHLOFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-20(2,3)26-19(23)18(13-14-21)22-27(24,25)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18,22H,13-14,21H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate?
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate has a molecular weight of 390.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 75113060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).