(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide

C20H24N2O4S — CID 120794006

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2cccc(CS(=O)(=O)Cc3ccccc3)c2)O1
InChIInChI=1S/C20H24N2O4S/c21-12-18-9-10-19(26-18)20(23)22-17-8-4-7-16(11-17)14-27(24,25)13-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyIOXABSXAQDNYDM-MOPGFXCFSA-N
MW388.49 g/mol
LogP2.25
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide (PubChem CID 120794006) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
PubChem CID120794006
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2cccc(CS(=O)(=O)Cc3ccccc3)c2)O1
InChIInChI=1S/C20H24N2O4S/c21-12-18-9-10-19(26-18)20(23)22-17-8-4-7-16(11-17)14-27(24,25)13-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyIOXABSXAQDNYDM-MOPGFXCFSA-N
XLogP2.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-(2-benzylsulfonylethyl)oxolane-2-carboxamide;hydrochloride
CID 120790043
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
CID 120790226
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
CID 120791103

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide (CID 120794006) is (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2cccc(CS(=O)(=O)Cc3ccccc3)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is IOXABSXAQDNYDM-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24N2O4S/c21-12-18-9-10-19(26-18)20(23)22-17-8-4-7-16(11-17)14-27(24,25)13-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21H2,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120794006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).