(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid

C9H18N2O3S — CID 107773505

IUPAC(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
SMILESCN1CCOC(CSC[C@@H](N)C(=O)O)C1
InChIInChI=1S/C9H18N2O3S/c1-11-2-3-14-7(4-11)5-15-6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m1/s1
InChIKeyHNJDKQULEGLAAO-BRFYHDHCSA-N
MW234.32 g/mol
LogP-0.54
Rot. Bonds5

About (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 107773505) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
PubChem CID107773505
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
SMILESCN1CCOC(CSC[C@@H](N)C(=O)O)C1
InChIInChI=1S/C9H18N2O3S/c1-11-2-3-14-7(4-11)5-15-6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m1/s1
InChIKeyHNJDKQULEGLAAO-BRFYHDHCSA-N
XLogP-0.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-methylmorpholin-2-yl)propanamide
CID 79172417
3-[(4-methylmorpholin-2-yl)methylsulfanyl]propan-1-ol
CID 79182447
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
2-amino-4-(2-ethylmorpholin-4-yl)butanoic acid
CID 63028647
2-(azetidin-3-ylmethylsulfanylmethyl)-4-methylmorpholine
CID 79171179
2-[(4-methylmorpholin-2-yl)methylamino]propanoic acid
CID 78967405
2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 79165122
ethane;3-[(2R)-4-methylmorpholin-2-yl]propanoic acid
CID 145006678
N,N-dimethyl-2-(4-methylmorpholin-2-yl)acetamide
CID 143368869
2,3-dimethyl-4-[(4-methylmorpholin-2-yl)methylamino]-4-oxobutanoic acid
CID 103498729
4-amino-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 79071157
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid (CID 107773505) is (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid is CN1CCOC(CSC[C@@H](N)C(=O)O)C1.
What is the InChIKey of (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is HNJDKQULEGLAAO-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-11-2-3-14-7(4-11)5-15-6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).