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

C9H11N3O4S — CID 64896566

IUPAC4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
SMILESCC(=O)c1csc(NC(=O)C(N)CC(=O)O)n1
InChIInChI=1S/C9H11N3O4S/c1-4(13)6-3-17-9(11-6)12-8(16)5(10)2-7(14)15/h3,5H,2,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyMYPAWPGPARWEAE-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.09
Rot. Bonds5

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

4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid (PubChem CID 64896566) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
PubChem CID64896566
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid
SMILESCC(=O)c1csc(NC(=O)C(N)CC(=O)O)n1
InChIInChI=1S/C9H11N3O4S/c1-4(13)6-3-17-9(11-6)12-8(16)5(10)2-7(14)15/h3,5H,2,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyMYPAWPGPARWEAE-UHFFFAOYSA-N
XLogP0.09
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-amino-3,3-dimethylbutanamide
CID 64557720
3-amino-4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 64894586
N-(4-acetyl-1,3-thiazol-2-yl)-2-propylpentanamide
CID 115532303
2-[2-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570013
N-(4-acetyl-1,3-thiazol-2-yl)-4-aminobutanamide
CID 64556533
3-amino-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 64894875
N-(4-acetyl-1,3-thiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 64557705
3-(4-acetyl-1,3-thiazol-2-yl)-1,1-dimethylurea
CID 79153632
N-(4-acetyl-1,3-thiazol-2-yl)-2-(azetidin-3-yl)propanamide
CID 116678104
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 64558465
N-(4-acetyl-1,3-thiazol-2-yl)-3-chloro-2,2-dimethylpropanamide
CID 64557492
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid?
The IUPAC name of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid (CID 64896566) is 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid is CC(=O)c1csc(NC(=O)C(N)CC(=O)O)n1.
What is the InChIKey of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid?
The InChIKey is MYPAWPGPARWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-4(13)6-3-17-9(11-6)12-8(16)5(10)2-7(14)15/h3,5H,2,10H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid?
4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 64896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).