tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate

C12H24N2O5S — CID 126693594

IUPACtert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate
SMILESC=CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S/c1-6-7-14(20(5,17)18)9-10(15)8-13-11(16)19-12(2,3)4/h6,10,15H,1,7-9H2,2-5H3,(H,13,16)/t10-/m0/s1
InChIKeyHTKLNUCAMWNEGZ-JTQLQIEISA-N
MW308.40 g/mol
LogP0.32
Rot. Bonds7

About tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate (PubChem CID 126693594) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate
PubChem CID126693594
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate
SMILESC=CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H24N2O5S/c1-6-7-14(20(5,17)18)9-10(15)8-13-11(16)19-12(2,3)4/h6,10,15H,1,7-9H2,2-5H3,(H,13,16)/t10-/m0/s1
InChIKeyHTKLNUCAMWNEGZ-JTQLQIEISA-N
XLogP0.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(2R)-3-cyclopropyl-2-hydroxypropyl]carbamate
CID 167726889
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
CID 158486538
2,2-dimethyl-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]propanamide
CID 113065214
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743
tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate
CID 126819328
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
CID 10489591
tert-butyl N-[3-[ethyl(methylsulfonyl)amino]propyl]carbamate
CID 63788881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate (CID 126693594) is tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate is C=CCN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate?
The InChIKey is HTKLNUCAMWNEGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-6-7-14(20(5,17)18)9-10(15)8-13-11(16)19-12(2,3)4/h6,10,15H,1,7-9H2,2-5H3,(H,13,16)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate is sourced from PubChem (CID 126693594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).