4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate

C15H30N2O7S — CID 172568836

IUPAC4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O7S/c1-14(2,3)23-12(18)16-11(9-8-10-22-25(7,20)21)17-13(19)24-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)(H,17,19)
InChIKeyXPQVEYTUOUHOBX-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.12
Rot. Bonds7

About 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate

4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate (PubChem CID 172568836) has the molecular formula C15H30N2O7S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate.

Molecular Properties

Compound Name4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
PubChem CID172568836
Molecular FormulaC15H30N2O7S
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O7S/c1-14(2,3)23-12(18)16-11(9-8-10-22-25(7,20)21)17-13(19)24-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)(H,17,19)
InChIKeyXPQVEYTUOUHOBX-UHFFFAOYSA-N
XLogP2.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 171479568
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
CID 87765209

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate?
The IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate (CID 172568836) is 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate.
What is the SMILES notation for 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate?
The canonical SMILES for 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate is CC(C)(C)OC(=O)NC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate?
The InChIKey is XPQVEYTUOUHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O7S/c1-14(2,3)23-12(18)16-11(9-8-10-22-25(7,20)21)17-13(19)24-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)(H,17,19).
What are the key properties of 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate?
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate has a molecular weight of 382.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate is sourced from PubChem (CID 172568836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).