2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid

C12H19N3O3S — CID 114128699

IUPAC2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCc1ncc(C)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-15(12(3,4)10(16)17)11(18)14-7-9-13-6-8(2)19-9/h6H,5,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHQHMBYWMIDHBCE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.85
Rot. Bonds5

About 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid

2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 114128699) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID114128699
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCc1ncc(C)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-5-15(12(3,4)10(16)17)11(18)14-7-9-13-6-8(2)19-9/h6H,5,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHQHMBYWMIDHBCE-UHFFFAOYSA-N
XLogP1.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265666
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800825
2-[(5-Methyl-1,3-thiazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002278
2-[(5-Ethyl-1,3-thiazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002556
2-[1-(5-Methyl-1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104003225
3,3,3-Trifluoro-2-methyl-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 104215871
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
CID 105919907
2-[(5-Ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 105920082
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
CID 113512640
(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721292
(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721304
(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721338

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid (CID 114128699) is 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid is CCN(C(=O)NCc1ncc(C)s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is HQHMBYWMIDHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-5-15(12(3,4)10(16)17)11(18)14-7-9-13-6-8(2)19-9/h6H,5,7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 114128699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).