4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid

C9H12N4O4S — CID 66375926

IUPAC4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNCc1nc(C(=O)NC(CC(N)=O)C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c10-2-7-12-5(3-18-7)8(15)13-4(9(16)17)1-6(11)14/h3-4H,1-2,10H2,(H2,11,14)(H,13,15)(H,16,17)
InChIKeyZOZAVAHVEGQZLB-UHFFFAOYSA-N
MW272.29 g/mol
LogP-1.34
Rot. Bonds6

About 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 66375926) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID66375926
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNCc1nc(C(=O)NC(CC(N)=O)C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c10-2-7-12-5(3-18-7)8(15)13-4(9(16)17)1-6(11)14/h3-4H,1-2,10H2,(H2,11,14)(H,13,15)(H,16,17)
InChIKeyZOZAVAHVEGQZLB-UHFFFAOYSA-N
XLogP-1.34
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
CID 107824964
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740649
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2S)-2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63715392
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 107147041
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 66389123

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid (CID 66375926) is 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid is NCc1nc(C(=O)NC(CC(N)=O)C(=O)O)cs1.
What is the InChIKey of 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZOZAVAHVEGQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c10-2-7-12-5(3-18-7)8(15)13-4(9(16)17)1-6(11)14/h3-4H,1-2,10H2,(H2,11,14)(H,13,15)(H,16,17).
What are the key properties of 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 272.29 g/mol, XLogP of -1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 66375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).