2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid

C21H26N2O3S — CID 122043801

IUPAC2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2ccc(Sc3ccccc3)cc2)CCO1
InChIInChI=1S/C21H26N2O3S/c1-22(16-21(24)25)14-18-15-23(11-12-26-18)13-17-7-9-20(10-8-17)27-19-5-3-2-4-6-19/h2-10,18H,11-16H2,1H3,(H,24,25)
InChIKeyBFVATFOREVJOAY-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.06
Rot. Bonds8

About 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid

2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid (PubChem CID 122043801) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
PubChem CID122043801
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)CC1CN(Cc2ccc(Sc3ccccc3)cc2)CCO1
InChIInChI=1S/C21H26N2O3S/c1-22(16-21(24)25)14-18-15-23(11-12-26-18)13-17-7-9-20(10-8-17)27-19-5-3-2-4-6-19/h2-10,18H,11-16H2,1H3,(H,24,25)
InChIKeyBFVATFOREVJOAY-UHFFFAOYSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[4-(4-chlorophenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043659
2-[[4-[(3-bromophenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043743
2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043553
2-[[4-[(4-methoxy-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043633
2-[methyl-[[4-[(5-phenylthiophen-2-yl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043678
2-[methyl-[[(2S)-4-[(8-methylquinolin-6-yl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 164639926
2-[methyl-[[4-[(3-pyridin-2-ylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043791
2-[[4-[(4,5-dichlorothiophen-3-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043695
2-[methyl-[[4-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043601
2-[methyl-[[4-(3-methyl-2-phenylbutyl)morpholin-2-yl]methyl]amino]acetic acid
CID 122043673
2-[[4-[(2-cyclopentyloxyphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043587
2-[[(2S)-4-benzylmorpholine-2-carbonyl]-methylamino]acetic acid
CID 124589089

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid (CID 122043801) is 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid is CN(CC(=O)O)CC1CN(Cc2ccc(Sc3ccccc3)cc2)CCO1.
What is the InChIKey of 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid?
The InChIKey is BFVATFOREVJOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22(16-21(24)25)14-18-15-23(11-12-26-18)13-17-7-9-20(10-8-17)27-19-5-3-2-4-6-19/h2-10,18H,11-16H2,1H3,(H,24,25).
What are the key properties of 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid?
2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid has a molecular weight of 386.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 122043801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).