2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H21N3O3S — CID 62822382

IUPAC2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N(C)C(C)(C)C(=O)O)s1
InChIInChI=1S/C13H21N3O3S/c1-7-10(20-9(3)14-7)8(2)15-12(19)16(6)13(4,5)11(17)18/h8H,1-6H3,(H,15,19)(H,17,18)
InChIKeyCDRMPXYIQCAVHM-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.33
Rot. Bonds4

About 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62822382) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID62822382
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N(C)C(C)(C)C(=O)O)s1
InChIInChI=1S/C13H21N3O3S/c1-7-10(20-9(3)14-7)8(2)15-12(19)16(6)13(4,5)11(17)18/h8H,1-6H3,(H,15,19)(H,17,18)
InChIKeyCDRMPXYIQCAVHM-UHFFFAOYSA-N
XLogP2.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 79801901
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
CID 61074520
3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 94670347
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopropanecarboxamide
CID 47317373
2-methyl-2-[methyl-[1-(5-methylfuran-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 62821673
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-1-(naphthalen-2-ylmethyl)urea
CID 71889621
tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
CID 106707199
2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylbutanamide
CID 113270257

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 62822382) is 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is Cc1nc(C)c(C(C)NC(=O)N(C)C(C)(C)C(=O)O)s1.
What is the InChIKey of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CDRMPXYIQCAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-7-10(20-9(3)14-7)8(2)15-12(19)16(6)13(4,5)11(17)18/h8H,1-6H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).