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

C11H18N2O2S — CID 79413835

IUPAC2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
SMILESCc1ncsc1CN(C)C(C)C(C)C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-7(11(14)15)9(3)13(4)5-10-8(2)12-6-16-10/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeyOKNZHPJCJLOLJS-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.99
Rot. Bonds5

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

2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid (PubChem CID 79413835) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
PubChem CID79413835
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
SMILESCc1ncsc1CN(C)C(C)C(C)C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-7(11(14)15)9(3)13(4)5-10-8(2)12-6-16-10/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeyOKNZHPJCJLOLJS-UHFFFAOYSA-N
XLogP1.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
3-N,2-dimethyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-N-propan-2-ylbutane-1,3-diamine
CID 79408549
N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-sulfanylbutanamide
CID 107030171
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanehydrazide
CID 63840300
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-thiophen-3-ylacetic acid
CID 136550413
2-(butan-2-ylamino)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63836373
1-(4-chlorophenyl)-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propan-1-one
CID 63838727
1-(4-bromophenyl)-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propan-1-one
CID 63836612
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanenitrile
CID 63821064
2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63837959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid (CID 79413835) is 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid is Cc1ncsc1CN(C)C(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid?
The InChIKey is OKNZHPJCJLOLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(11(14)15)9(3)13(4)5-10-8(2)12-6-16-10/h6-7,9H,5H2,1-4H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid?
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 79413835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).