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

C14H20N2O3S — CID 166279160

IUPAC2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid
SMILESCc1nc(CN(C(=O)C2CC2)C(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H20N2O3S/c1-8(2)12(14(18)19)16(13(17)10-4-5-10)6-11-7-20-9(3)15-11/h7-8,10,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyUAFZCWSJEFEGPH-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.30
Rot. Bonds6

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

2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid (PubChem CID 166279160) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid
PubChem CID166279160
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid
SMILESCc1nc(CN(C(=O)C2CC2)C(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H20N2O3S/c1-8(2)12(14(18)19)16(13(17)10-4-5-10)6-11-7-20-9(3)15-11/h7-8,10,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyUAFZCWSJEFEGPH-UHFFFAOYSA-N
XLogP2.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 172582162
1-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propan-2-ylurea
CID 110747823
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
CID 167917316
N-[(2S)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165127
5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688383
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 80602505
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 86853844
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 86853856
N-(3-amino-4-methylpentyl)-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 119658510
1-(aminomethyl)-N,4-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 115442008

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid (CID 166279160) is 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid is Cc1nc(CN(C(=O)C2CC2)C(C(=O)O)C(C)C)cs1.
What is the InChIKey of 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid?
The InChIKey is UAFZCWSJEFEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8(2)12(14(18)19)16(13(17)10-4-5-10)6-11-7-20-9(3)15-11/h7-8,10,12H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid?
2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 166279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).