tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate

C25H45BN2O7S — CID 58301794

IUPACtert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CNS(C)(=O)=O)CC(=O)OC(C)(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H45BN2O7S/c1-15(2)10-20(26-34-19-13-17-12-18(24(17,6)7)25(19,8)35-26)28-22(30)16(14-27-36(9,31)32)11-21(29)33-23(3,4)5/h15-20,27H,10-14H2,1-9H3,(H,28,30)/t16-,17+,18+,19+,20-,25-/m0/s1
InChIKeyYPAQVPJFSVLYOO-CQNAMBCCSA-N
MW528.52 g/mol
LogP2.68
Rot. Bonds10

About tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate

tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate (PubChem CID 58301794) has the molecular formula C25H45BN2O7S and a molecular weight of 528.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate
PubChem CID58301794
Molecular FormulaC25H45BN2O7S
Molecular Weight528.52 g/mol
Exact Mass528.30
IUPAC Nametert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CNS(C)(=O)=O)CC(=O)OC(C)(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H45BN2O7S/c1-15(2)10-20(26-34-19-13-17-12-18(24(17,6)7)25(19,8)35-26)28-22(30)16(14-27-36(9,31)32)11-21(29)33-23(3,4)5/h15-20,27H,10-14H2,1-9H3,(H,28,30)/t16-,17+,18+,19+,20-,25-/m0/s1
InChIKeyYPAQVPJFSVLYOO-CQNAMBCCSA-N
XLogP2.68
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate (CID 58301794) is tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate is CC(C)C[C@H](NC(=O)[C@H](CNS(C)(=O)=O)CC(=O)OC(C)(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate?
The InChIKey is YPAQVPJFSVLYOO-CQNAMBCCSA-N. The full InChI is InChI=1S/C25H45BN2O7S/c1-15(2)10-20(26-34-19-13-17-12-18(24(17,6)7)25(19,8)35-26)28-22(30)16(14-27-36(9,31)32)11-21(29)33-23(3,4)5/h15-20,27H,10-14H2,1-9H3,(H,28,30)/t16-,17+,18+,19+,20-,25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate has a molecular weight of 528.52 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).