1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid

C12H16N2O3S — CID 120530435

IUPAC1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
SMILESCc1nc(CCCC(=O)NC2(C(=O)O)CC2)cs1
InChIInChI=1S/C12H16N2O3S/c1-8-13-9(7-18-8)3-2-4-10(15)14-12(5-6-12)11(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRSPUJHKHQHXBW-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.51
Rot. Bonds6

About 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid

1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid (PubChem CID 120530435) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
PubChem CID120530435
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
SMILESCc1nc(CCCC(=O)NC2(C(=O)O)CC2)cs1
InChIInChI=1S/C12H16N2O3S/c1-8-13-9(7-18-8)3-2-4-10(15)14-12(5-6-12)11(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRSPUJHKHQHXBW-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
methyl 4-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
CID 56789284
4-(2-methyl-1,3-thiazol-4-yl)-N-(2,2,5,5-tetramethyloxolan-3-yl)butanamide
CID 136521220
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
CID 119351570
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
CID 119495976
N-[4-(2-hydroxyethyl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)butanamide
CID 111837676
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
CID 120530618

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid (CID 120530435) is 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid is Cc1nc(CCCC(=O)NC2(C(=O)O)CC2)cs1.
What is the InChIKey of 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is FRSPUJHKHQHXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-13-9(7-18-8)3-2-4-10(15)14-12(5-6-12)11(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid?
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).