(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid

C11H18N2O4S2 — CID 122069093

IUPAC(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
SMILESCc1ncsc1CCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O4S2/c1-7(2)10(11(14)15)13-19(16,17)5-4-9-8(3)12-6-18-9/h6-7,10,13H,4-5H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyMMYVZKCTBQYNIU-JTQLQIEISA-N
MW306.41 g/mol
LogP1.02
Rot. Bonds7

About (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid

(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid (PubChem CID 122069093) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
PubChem CID122069093
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
SMILESCc1ncsc1CCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O4S2/c1-7(2)10(11(14)15)13-19(16,17)5-4-9-8(3)12-6-18-9/h6-7,10,13H,4-5H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyMMYVZKCTBQYNIU-JTQLQIEISA-N
XLogP1.02
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]pentanoic acid
CID 122070083
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
(2R)-3-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]butanamide
CID 74243450
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
3-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]butanamide
CID 103699284
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pentanoic acid
CID 62071360
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl-propan-2-ylamino]acetic acid
CID 62071366
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]propanoic acid
CID 63280700
methyl 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanoate
CID 43536087
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid (CID 122069093) is (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid is Cc1ncsc1CCS(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid?
The InChIKey is MMYVZKCTBQYNIU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-7(2)10(11(14)15)13-19(16,17)5-4-9-8(3)12-6-18-9/h6-7,10,13H,4-5H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid?
(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid has a molecular weight of 306.41 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid is sourced from PubChem (CID 122069093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).