benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate

C20H25FN2O5S — CID 134395489

IUPACbenzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate
SMILESCO[C@H](c1ccc(S(=O)(=O)CCNC(=O)OCc2ccccc2)cc1)[C@H](N)CF
InChIInChI=1S/C20H25FN2O5S/c1-27-19(18(22)13-21)16-7-9-17(10-8-16)29(25,26)12-11-23-20(24)28-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14,22H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyPMHASEGAPZINAL-RTBURBONSA-N
MW424.49 g/mol
LogP2.37
Rot. Bonds10

About benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate

benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate (PubChem CID 134395489) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate
PubChem CID134395489
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Namebenzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate
SMILESCO[C@H](c1ccc(S(=O)(=O)CCNC(=O)OCc2ccccc2)cc1)[C@H](N)CF
InChIInChI=1S/C20H25FN2O5S/c1-27-19(18(22)13-21)16-7-9-17(10-8-16)29(25,26)12-11-23-20(24)28-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14,22H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyPMHASEGAPZINAL-RTBURBONSA-N
XLogP2.37
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate (CID 134395489) is benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate is CO[C@H](c1ccc(S(=O)(=O)CCNC(=O)OCc2ccccc2)cc1)[C@H](N)CF.
What is the InChIKey of benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate?
The InChIKey is PMHASEGAPZINAL-RTBURBONSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-27-19(18(22)13-21)16-7-9-17(10-8-16)29(25,26)12-11-23-20(24)28-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14,22H2,1H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate?
benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate has a molecular weight of 424.49 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate is sourced from PubChem (CID 134395489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).