2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid

C9H13ClN2O2S — CID 83153567

IUPAC2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C9H13ClN2O2S/c1-5(2)6(8(13)14)3-11-9-12-7(10)4-15-9/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZIOZMPXTZDJISU-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.57
Rot. Bonds5

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

2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid (PubChem CID 83153567) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid
PubChem CID83153567
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C9H13ClN2O2S/c1-5(2)6(8(13)14)3-11-9-12-7(10)4-15-9/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZIOZMPXTZDJISU-UHFFFAOYSA-N
XLogP2.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
CID 65267662
3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
CID 114449398
4-chloro-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 83153720
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
4-chloro-N-(2-pyrrolidin-1-ylpropyl)-1,3-thiazol-2-amine
CID 83152672
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
CID 65220312
2-[(4-chloro-1,3-thiazol-2-yl)amino]-2-phenylpropanoic acid
CID 83152132
3-[(4-chloro-1,3-thiazol-2-yl)amino]-N,N-diethylpropanamide
CID 83152406
2-[(4-chloro-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 83152529
2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid
CID 83152490
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 81066460

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid (CID 83153567) is 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNc1nc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is ZIOZMPXTZDJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-5(2)6(8(13)14)3-11-9-12-7(10)4-15-9/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 248.73 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 83153567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).