3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid

C12H16N2O3S — CID 120535256

IUPAC3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1nscc1C(=O)N(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O3S/c1-7(12(16)17)5-14(9-3-4-9)11(15)10-6-18-13-8(10)2/h6-7,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyJVFVYKRZHGHZRQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.78
Rot. Bonds5

About 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid

3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 120535256) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
PubChem CID120535256
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1nscc1C(=O)N(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O3S/c1-7(12(16)17)5-14(9-3-4-9)11(15)10-6-18-13-8(10)2/h6-7,9H,3-5H2,1-2H3,(H,16,17)
InChIKeyJVFVYKRZHGHZRQ-UHFFFAOYSA-N
XLogP1.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 136551490
N-cyclopropyl-N,3-dimethyl-1,2-thiazole-4-carboxamide
CID 130684550
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
(2S)-3-[cyclopropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 95540234
3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
CID 120977103
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
CID 99851791
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-[cyclopropyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 120535407
(2R)-3-[cyclopropyl-(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-2-methylpropanoic acid
CID 129414956

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid (CID 120535256) is 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid is Cc1nscc1C(=O)N(CC(C)C(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is JVFVYKRZHGHZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(12(16)17)5-14(9-3-4-9)11(15)10-6-18-13-8(10)2/h6-7,9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120535256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).