4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

C12H19N3O3S — CID 62048897

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1nc(NC(=O)NC(C)(C)CCC(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-7-8(2)19-11(13-7)14-10(18)15-12(3,4)6-5-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyVTNZYBAMSRKKBH-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.52
Rot. Bonds5

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 62048897) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID62048897
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1nc(NC(=O)NC(C)(C)CCC(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-7-8(2)19-11(13-7)14-10(18)15-12(3,4)6-5-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)
InChIKeyVTNZYBAMSRKKBH-UHFFFAOYSA-N
XLogP2.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287206
4-methyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 62050023
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430
6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4,4-dimethylhexanoic acid
CID 65284896
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108530022
4-methyl-4-[[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]carbamoylamino]pentanoic acid
CID 122086852
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406
1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108864824
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119203715

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 62048897) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is Cc1nc(NC(=O)NC(C)(C)CCC(=O)O)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VTNZYBAMSRKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-8(2)19-11(13-7)14-10(18)15-12(3,4)6-5-9(16)17/h5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).