2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride

C17H26ClN3O6S — CID 119913244

IUPAC2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1.Cl
InChIInChI=1S/C17H25N3O6S.ClH/c1-13(17(22)23)19(2)12-16(21)18-11-14-5-3-4-6-15(14)27(24,25)20-7-9-26-10-8-20;/h3-6,13H,7-12H2,1-2H3,(H,18,21)(H,22,23);1H
InChIKeyBMVLKTJHHIJWPC-UHFFFAOYSA-N
MW435.93 g/mol
LogP0.15
Rot. Bonds8

About 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119913244) has the molecular formula C17H26ClN3O6S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119913244
Molecular FormulaC17H26ClN3O6S
Molecular Weight435.93 g/mol
Exact Mass435.12
IUPAC Name2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1.Cl
InChIInChI=1S/C17H25N3O6S.ClH/c1-13(17(22)23)19(2)12-16(21)18-11-14-5-3-4-6-15(14)27(24,25)20-7-9-26-10-8-20;/h3-6,13H,7-12H2,1-2H3,(H,18,21)(H,22,23);1H
InChIKeyBMVLKTJHHIJWPC-UHFFFAOYSA-N
XLogP0.15
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582298
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 42954505
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 167973790
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31515582
2-(benzotriazol-1-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582303
2-(2-bromo-4-methylphenoxy)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582308
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 24666189
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
2-chloro-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 33308662

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119913244) is 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1.Cl.
What is the InChIKey of 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is BMVLKTJHHIJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S.ClH/c1-13(17(22)23)19(2)12-16(21)18-11-14-5-3-4-6-15(14)27(24,25)20-7-9-26-10-8-20;/h3-6,13H,7-12H2,1-2H3,(H,18,21)(H,22,23);1H.
What are the key properties of 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 435.93 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).