tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate

C18H27NO7S — CID 98008795

IUPACtert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO7S/c1-18(2,3)26-16(20)15(11-8-12-25-27(4,22)23)19-17(21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyRTLIQGGSCSOEPF-OAHLLOKOSA-N
MW401.48 g/mol
LogP2.38
Rot. Bonds9

About tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 98008795) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID98008795
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Nametert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO7S/c1-18(2,3)26-16(20)15(11-8-12-25-27(4,22)23)19-17(21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyRTLIQGGSCSOEPF-OAHLLOKOSA-N
XLogP2.38
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate (CID 98008795) is tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is RTLIQGGSCSOEPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-18(2,3)26-16(20)15(11-8-12-25-27(4,22)23)19-17(21)24-13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,19,21)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 401.48 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 98008795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).