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

C17H26N2O3S — CID 120793718

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)23(21)11-12-5-4-6-13(9-12)19-16(20)15-8-7-14(10-18)22-15/h4-6,9,14-15H,7-8,10-11,18H2,1-3H3,(H,19,20)/t14-,15+,23?/m1/s1
InChIKeyYQPBSMRKHFDRQI-SXFHDKBCSA-N
MW338.47 g/mol
LogP2.18
Rot. Bonds5

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

(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide (PubChem CID 120793718) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
PubChem CID120793718
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)23(21)11-12-5-4-6-13(9-12)19-16(20)15-8-7-14(10-18)22-15/h4-6,9,14-15H,7-8,10-11,18H2,1-3H3,(H,19,20)/t14-,15+,23?/m1/s1
InChIKeyYQPBSMRKHFDRQI-SXFHDKBCSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
CID 119790021
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(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
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide (CID 120793718) is (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide is CC(C)(C)S(=O)Cc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is YQPBSMRKHFDRQI-SXFHDKBCSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)23(21)11-12-5-4-6-13(9-12)19-16(20)15-8-7-14(10-18)22-15/h4-6,9,14-15H,7-8,10-11,18H2,1-3H3,(H,19,20)/t14-,15+,23?/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120793718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).