[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate

C13H27NO5S — CID 163576586

IUPAC[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
SMILESCCC(CCNC(=O)OC(C)(C)C)CCOS(C)(=O)=O
InChIInChI=1S/C13H27NO5S/c1-6-11(8-10-18-20(5,16)17)7-9-14-12(15)19-13(2,3)4/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyGDZZBAHUAWUIJZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.29
Rot. Bonds8

About [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate

[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate (PubChem CID 163576586) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate.

Molecular Properties

Compound Name[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
PubChem CID163576586
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
SMILESCCC(CCNC(=O)OC(C)(C)C)CCOS(C)(=O)=O
InChIInChI=1S/C13H27NO5S/c1-6-11(8-10-18-20(5,16)17)7-9-14-12(15)19-13(2,3)4/h11H,6-10H2,1-5H3,(H,14,15)
InChIKeyGDZZBAHUAWUIJZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-ethyl-5-(methylamino)pentyl]carbamate
CID 89229854
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 118446400
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The IUPAC name of [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate (CID 163576586) is [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate.
What is the SMILES notation for [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The canonical SMILES for [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate is CCC(CCNC(=O)OC(C)(C)C)CCOS(C)(=O)=O.
What is the InChIKey of [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The InChIKey is GDZZBAHUAWUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-6-11(8-10-18-20(5,16)17)7-9-14-12(15)19-13(2,3)4/h11H,6-10H2,1-5H3,(H,14,15).
What are the key properties of [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate has a molecular weight of 309.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate is sourced from PubChem (CID 163576586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).