3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid

C11H19N3O2S — CID 145463170

IUPAC3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
SMILESCC(C)C(NCN(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8(2)10(11(15)16)13-6-14(3)5-9-4-12-7-17-9/h4,7-8,10,13H,5-6H2,1-3H3,(H,15,16)
InChIKeyWVFFXWKWOHTRCO-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.23
Rot. Bonds7

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

3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid (PubChem CID 145463170) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
PubChem CID145463170
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
SMILESCC(C)C(NCN(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8(2)10(11(15)16)13-6-14(3)5-9-4-12-7-17-9/h4,7-8,10,13H,5-6H2,1-3H3,(H,15,16)
InChIKeyWVFFXWKWOHTRCO-UHFFFAOYSA-N
XLogP1.23
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-propan-2-yl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 112640882
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
2-[propan-2-yl(1,3-thiazol-5-ylmethyl)amino]acetic acid
CID 66568739
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 126762096
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
ethyl(1,3-thiazol-5-ylmethyl)carbamic acid
CID 70246505
methyl 2-[(2-methoxy-2-oxoethyl)-(1,3-thiazol-5-ylmethyl)amino]acetate
CID 112548860
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
CID 104874293
5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
CID 112640965
1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
CID 104589380

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid (CID 145463170) is 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid is CC(C)C(NCN(C)Cc1cncs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid?
The InChIKey is WVFFXWKWOHTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(2)10(11(15)16)13-6-14(3)5-9-4-12-7-17-9/h4,7-8,10,13H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid?
3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid is sourced from PubChem (CID 145463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).