5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C10H15N3O3S — CID 80545102

IUPAC5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(C)CCN)c1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5(3-4-11)8(14)12-9-7(10(15)16)6(2)13-17-9/h5H,3-4,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLTRUBUZASNPPED-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.07
Rot. Bonds5

About 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 80545102) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID80545102
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(C)CCN)c1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5(3-4-11)8(14)12-9-7(10(15)16)6(2)13-17-9/h5H,3-4,11H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLTRUBUZASNPPED-UHFFFAOYSA-N
XLogP1.07
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656
5-[3-(aminomethyl)pentanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81080329
5-[(4-amino-3-methoxybutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 103156202
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
5-[[2-(2-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60871549
5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107986520
5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 104678413
3-methyl-5-[(2-methylpyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106752533

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 80545102) is 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)C(C)CCN)c1C(=O)O.
What is the InChIKey of 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is LTRUBUZASNPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-5(3-4-11)8(14)12-9-7(10(15)16)6(2)13-17-9/h5H,3-4,11H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 80545102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).