3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C8H11N3O3S — CID 64894875

IUPAC3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCc1cnc(NC(=O)C(N)CC(=O)O)s1
InChIInChI=1S/C8H11N3O3S/c1-4-3-10-8(15-4)11-7(14)5(9)2-6(12)13/h3,5H,2,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeySDODUHJUOIGNKO-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.19
Rot. Bonds4

About 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 64894875) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID64894875
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCc1cnc(NC(=O)C(N)CC(=O)O)s1
InChIInChI=1S/C8H11N3O3S/c1-4-3-10-8(15-4)11-7(14)5(9)2-6(12)13/h3,5H,2,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeySDODUHJUOIGNKO-UHFFFAOYSA-N
XLogP0.19
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-methylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 94024935
2-chloro-N-(5-methyl-1,3-thiazol-2-yl)-2-phenylacetamide
CID 3979206
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 64896566
3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 81085421
(3R)-3-(4-fluorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 100816089
1-(1-hydroxypropan-2-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 47196994
2-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
CID 43135843
benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 60616500
(2R)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 94801580
(2S)-2-amino-4-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119720429
2-(2-hydroxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 78990794
3-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61191664

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 64894875) is 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is Cc1cnc(NC(=O)C(N)CC(=O)O)s1.
What is the InChIKey of 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is SDODUHJUOIGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-4-3-10-8(15-4)11-7(14)5(9)2-6(12)13/h3,5H,2,9H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).