4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid

C11H18N2O2S — CID 60828366

IUPAC4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
SMILESCc1csc(N(CCCC(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)13(6-4-5-10(14)15)11-12-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyDFXMBEKLSRVIRL-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.53
Rot. Bonds6

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

4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid (PubChem CID 60828366) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
PubChem CID60828366
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
SMILESCc1csc(N(CCCC(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)13(6-4-5-10(14)15)11-12-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyDFXMBEKLSRVIRL-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[propan-2-yl(1,3-thiazol-2-yl)amino]butanoic acid
CID 60828365
4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
CID 82310506
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
1-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544424
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486910
2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 113423061
2-[2-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 82952489
4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 54925898
5-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 82846018
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid (CID 60828366) is 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid is Cc1csc(N(CCCC(=O)O)C(C)C)n1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid?
The InChIKey is DFXMBEKLSRVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)13(6-4-5-10(14)15)11-12-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid?
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60828366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).