2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride

C19H31ClN2O5S — CID 129006567

IUPAC2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CCOC(CN(CC(=O)O)S(C)(=O)=O)C2)cc1.Cl
InChIInChI=1S/C19H30N2O5S.ClH/c1-19(2,3)16-7-5-15(6-8-16)11-20-9-10-26-17(12-20)13-21(14-18(22)23)27(4,24)25;/h5-8,17H,9-14H2,1-4H3,(H,22,23);1H
InChIKeyATJWSMHGQKALRS-UHFFFAOYSA-N
MW434.99 g/mol
LogP1.95
Rot. Bonds7

About 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride

2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride (PubChem CID 129006567) has the molecular formula C19H31ClN2O5S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
PubChem CID129006567
Molecular FormulaC19H31ClN2O5S
Molecular Weight434.99 g/mol
Exact Mass434.16
IUPAC Name2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CCOC(CN(CC(=O)O)S(C)(=O)=O)C2)cc1.Cl
InChIInChI=1S/C19H30N2O5S.ClH/c1-19(2,3)16-7-5-15(6-8-16)11-20-9-10-26-17(12-20)13-21(14-18(22)23)27(4,24)25;/h5-8,17H,9-14H2,1-4H3,(H,22,23);1H
InChIKeyATJWSMHGQKALRS-UHFFFAOYSA-N
XLogP1.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
CID 129008175
2-[[(2R)-4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129323451
2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043801
2-[[4-[[4-(4-chlorophenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043659
2-[[(2S)-4-[2-(6-methyl-3-pyridinyl)acetyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129324664
2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072069
2-[4-[(4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433866
2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043553
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
2-[[4-[(4-methoxy-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043633
2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
CID 129468401
2-[[(2S)-4-(1,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129468965

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride (CID 129006567) is 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN2CCOC(CN(CC(=O)O)S(C)(=O)=O)C2)cc1.Cl.
What is the InChIKey of 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The InChIKey is ATJWSMHGQKALRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S.ClH/c1-19(2,3)16-7-5-15(6-8-16)11-20-9-10-26-17(12-20)13-21(14-18(22)23)27(4,24)25;/h5-8,17H,9-14H2,1-4H3,(H,22,23);1H.
What are the key properties of 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 129006567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).