tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate

C14H29NO4S — CID 116687609

IUPACtert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate
SMILESCCCNC(C)CC(C)S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4S/c1-7-8-15-11(2)9-12(3)20(17,18)10-13(16)19-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyPLUOLFARVMGBRP-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.91
Rot. Bonds8

About tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate

tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate (PubChem CID 116687609) has the molecular formula C14H29NO4S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate
PubChem CID116687609
Molecular FormulaC14H29NO4S
Molecular Weight307.46 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate
SMILESCCCNC(C)CC(C)S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4S/c1-7-8-15-11(2)9-12(3)20(17,18)10-13(16)19-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyPLUOLFARVMGBRP-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(pentan-2-ylamino)propanoate
CID 46318488
4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
CID 64704189
methyl 2-[3-(propylamino)butan-2-ylsulfonyl]acetate
CID 64675960
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate
CID 116687939
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate (CID 116687609) is tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate is CCCNC(C)CC(C)S(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate?
The InChIKey is PLUOLFARVMGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S/c1-7-8-15-11(2)9-12(3)20(17,18)10-13(16)19-14(4,5)6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate?
tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate has a molecular weight of 307.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate is sourced from PubChem (CID 116687609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).