2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid

C12H17N3O6S2 — CID 129468401

IUPAC2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cscn2)CCO1
InChIInChI=1S/C12H17N3O6S2/c1-23(19,20)15(6-11(16)17)5-9-4-14(2-3-21-9)12(18)10-7-22-8-13-10/h7-9H,2-6H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyIDYASGXKQBLFDW-SECBINFHSA-N
MW363.42 g/mol
LogP-0.67
Rot. Bonds6

About 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid

2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid (PubChem CID 129468401) has the molecular formula C12H17N3O6S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
PubChem CID129468401
Molecular FormulaC12H17N3O6S2
Molecular Weight363.42 g/mol
Exact Mass363.06
IUPAC Name2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cscn2)CCO1
InChIInChI=1S/C12H17N3O6S2/c1-23(19,20)15(6-11(16)17)5-9-4-14(2-3-21-9)12(18)10-7-22-8-13-10/h7-9H,2-6H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyIDYASGXKQBLFDW-SECBINFHSA-N
XLogP-0.67
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S)-4-(1,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129468965
2-[[(2R)-4-(1H-indazole-3-carbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129325444
2-[[(2S)-4-[2-(6-methyl-3-pyridinyl)acetyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129324664
2-[[4-(cyclohexanecarbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129008288
2-[methylsulfonyl-[[(2S)-4-[(3R)-oxolane-3-carbonyl]morpholin-2-yl]methyl]amino]acetic acid
CID 129468924
2-[[(2S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129323721
[(2S)-2-[2-[2-(dimethylamino)-4-pyridinyl]ethyl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125000357
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674305
2-[methyl-[[(2S)-4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]methyl]amino]acetic acid
CID 129475590
2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
CID 129006567
[(2R)-2-pyrazin-2-ylmorpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125022410

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid (CID 129468401) is 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid is CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cscn2)CCO1.
What is the InChIKey of 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The InChIKey is IDYASGXKQBLFDW-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O6S2/c1-23(19,20)15(6-11(16)17)5-9-4-14(2-3-21-9)12(18)10-7-22-8-13-10/h7-9H,2-6H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid has a molecular weight of 363.42 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl-[[(2R)-4-(1,3-thiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 129468401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).