tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate

C20H24N2O5S — CID 67590480

IUPACtert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
SMILESCC(C)(C)OC(=O)C(CNC(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(24)17(14-21-18(23)15-10-6-4-7-11-15)22-28(25,26)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3,(H,21,23)
InChIKeySIHSBSLZPXKKGZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.11
Rot. Bonds7

About tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate

tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate (PubChem CID 67590480) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Nametert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
PubChem CID67590480
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nametert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
SMILESCC(C)(C)OC(=O)C(CNC(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(24)17(14-21-18(23)15-10-6-4-7-11-15)22-28(25,26)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3,(H,21,23)
InChIKeySIHSBSLZPXKKGZ-UHFFFAOYSA-N
XLogP2.11
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
CID 57187160
tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
CID 15850727
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoate
CID 56610650
tert-butyl 3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-(benzenesulfonamido)propanoate
CID 57147020
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
CID 18660429
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate?
The IUPAC name of tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate (CID 67590480) is tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate?
The canonical SMILES for tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate is CC(C)(C)OC(=O)C(CNC(=O)c1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate?
The InChIKey is SIHSBSLZPXKKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,3)27-19(24)17(14-21-18(23)15-10-6-4-7-11-15)22-28(25,26)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate?
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate has a molecular weight of 404.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 67590480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).