(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride

C12H26ClN3O4S — CID 120789211

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
SMILESCCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)S(C)(=O)=O.Cl
InChIInChI=1S/C12H25N3O4S.ClH/c1-3-15(20(2,17)18)8-4-7-14-12(16)11-6-5-10(9-13)19-11;/h10-11H,3-9,13H2,1-2H3,(H,14,16);1H/t10-,11+;/m1./s1
InChIKeyFFLQCGDVMMFEHS-DHXVBOOMSA-N
MW343.88 g/mol
LogP-0.30
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789211) has the molecular formula C12H26ClN3O4S and a molecular weight of 343.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789211
Molecular FormulaC12H26ClN3O4S
Molecular Weight343.88 g/mol
Exact Mass343.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
SMILESCCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)S(C)(=O)=O.Cl
InChIInChI=1S/C12H25N3O4S.ClH/c1-3-15(20(2,17)18)8-4-7-14-12(16)11-6-5-10(9-13)19-11;/h10-11H,3-9,13H2,1-2H3,(H,14,16);1H/t10-,11+;/m1./s1
InChIKeyFFLQCGDVMMFEHS-DHXVBOOMSA-N
XLogP-0.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-[3-(dipropylamino)propyl]oxolane-2-carboxamide
CID 120798880
(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride
CID 120797271
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799727
(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798713
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798325
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
5-(aminomethyl)-N-hex-5-ynyloxolane-2-carboxamide
CID 106212939
(2S,5R)-5-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxolane-2-carboxamide
CID 120798364
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
CID 120793223

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride (CID 120789211) is (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride is CCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)S(C)(=O)=O.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is FFLQCGDVMMFEHS-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H25N3O4S.ClH/c1-3-15(20(2,17)18)8-4-7-14-12(16)11-6-5-10(9-13)19-11;/h10-11H,3-9,13H2,1-2H3,(H,14,16);1H/t10-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of -0.30, 8 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-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).