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

C13H21N3O3S — CID 18759069

IUPAC2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCc1nc(CN(C)C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C13H21N3O3S/c1-5-10-14-9(7-20-10)6-16(4)13(19)15-11(8(2)3)12(17)18/h7-8,11H,5-6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyXPUHDKJOIISFES-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.96
Rot. Bonds6

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

2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 18759069) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID18759069
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCc1nc(CN(C)C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C13H21N3O3S/c1-5-10-14-9(7-20-10)6-16(4)13(19)15-11(8(2)3)12(17)18/h7-8,11H,5-6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyXPUHDKJOIISFES-UHFFFAOYSA-N
XLogP1.96
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid
CID 66891402
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 59131516
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2-methylpyrazol-3-yl)propanamide
CID 138036785
methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
CID 70075528
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 43468665
ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
CID 162026712
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylurea
CID 47852257

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 18759069) is 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CCc1nc(CN(C)C(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is XPUHDKJOIISFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-10-14-9(7-20-10)6-16(4)13(19)15-11(8(2)3)12(17)18/h7-8,11H,5-6H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18759069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).