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

C9H13N3O3S — CID 63627979

IUPAC2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCN)sc1C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-5-8(9(14)15)16-7(12-5)4-11-6(13)2-3-10/h2-4,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyZAOJZWIOHFUEPN-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.11
Rot. Bonds5

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

2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63627979) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63627979
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCN)sc1C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-5-8(9(14)15)16-7(12-5)4-11-6(13)2-3-10/h2-4,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyZAOJZWIOHFUEPN-UHFFFAOYSA-N
XLogP0.11
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65291094
2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677668
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720
2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110460840
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[[2-(1-aminocyclopentyl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677667
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63833751
4-methyl-2-[[(2-pyrazol-1-ylacetyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629001
2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628813
2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629186
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63627979) is 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CCN)sc1C(=O)O.
What is the InChIKey of 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZAOJZWIOHFUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-8(9(14)15)16-7(12-5)4-11-6(13)2-3-10/h2-4,10H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63627979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).