3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate

C17H27NO6S — CID 164592467

IUPAC3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO6S/c1-13(18-16(19)24-17(2,3)4)14-7-9-15(10-8-14)22-11-6-12-23-25(5,20)21/h7-10,13H,6,11-12H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyPVCPCKVPZBDUSM-ZDUSSCGKSA-N
MW373.47 g/mol
LogP3.02
Rot. Bonds8

About 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate

3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate (PubChem CID 164592467) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
PubChem CID164592467
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Name3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO6S/c1-13(18-16(19)24-17(2,3)4)14-7-9-15(10-8-14)22-11-6-12-23-25(5,20)21/h7-10,13H,6,11-12H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyPVCPCKVPZBDUSM-ZDUSSCGKSA-N
XLogP3.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-[2-[2-[2-(2-methoxyethylperoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]carbamate
CID 144767912
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate (CID 164592467) is 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate?
The InChIKey is PVCPCKVPZBDUSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO6S/c1-13(18-16(19)24-17(2,3)4)14-7-9-15(10-8-14)22-11-6-12-23-25(5,20)21/h7-10,13H,6,11-12H2,1-5H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate?
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate has a molecular weight of 373.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate is sourced from PubChem (CID 164592467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).