2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid

C12H20N2O2S — CID 106489071

IUPAC2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid
SMILESCc1ncc(CC(CN)(CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-8(2)4-12(7-13,11(15)16)5-10-6-14-9(3)17-10/h6,8H,4-5,7,13H2,1-3H3,(H,15,16)
InChIKeyRSZNDBJRDFHIJB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.07
Rot. Bonds6

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

2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid (PubChem CID 106489071) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid
PubChem CID106489071
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid
SMILESCc1ncc(CC(CN)(CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-8(2)4-12(7-13,11(15)16)5-10-6-14-9(3)17-10/h6,8H,4-5,7,13H2,1-3H3,(H,15,16)
InChIKeyRSZNDBJRDFHIJB-UHFFFAOYSA-N
XLogP2.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methyl-1,3-thiazol-5-yl)propanoic acid
CID 20388953
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
3-(2-Methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 175526187
3-[2-(Fluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84777180
3-[2-(Difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84787786
3-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84794370
3-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84797310
3-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
CID 106784485
3-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
CID 106784487
2-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784488
2-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoic acid
CID 106784489

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid (CID 106489071) is 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid is Cc1ncc(CC(CN)(CC(C)C)C(=O)O)s1.
What is the InChIKey of 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid?
The InChIKey is RSZNDBJRDFHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(2)4-12(7-13,11(15)16)5-10-6-14-9(3)17-10/h6,8H,4-5,7,13H2,1-3H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid?
2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid is sourced from PubChem (CID 106489071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).