tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate

C16H26N2O4S — CID 57187160

IUPACtert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
SMILESCCCNC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-5-11-17-12-14(15(19)22-16(2,3)4)18-23(20,21)13-9-7-6-8-10-13/h6-10,14,17-18H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyGSZYOKBEAFBHMC-AWEZNQCLSA-N
MW342.46 g/mol
LogP1.67
Rot. Bonds8

About tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate

tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate (PubChem CID 57187160) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
PubChem CID57187160
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nametert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
SMILESCCCNC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-5-11-17-12-14(15(19)22-16(2,3)4)18-23(20,21)13-9-7-6-8-10-13/h6-10,14,17-18H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyGSZYOKBEAFBHMC-AWEZNQCLSA-N
XLogP1.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
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
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
CID 15850727
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate (CID 57187160) is tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate is CCCNC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate?
The InChIKey is GSZYOKBEAFBHMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-11-17-12-14(15(19)22-16(2,3)4)18-23(20,21)13-9-7-6-8-10-13/h6-10,14,17-18H,5,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate?
tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate has a molecular weight of 342.46 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate is sourced from PubChem (CID 57187160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).