3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid

C9H13N3O3S — CID 64896543

IUPAC3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1cscn1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-12(3-6-4-16-5-11-6)9(15)7(10)2-8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14)
InChIKeyZTORPERBFYLCIE-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.10
Rot. Bonds5

About 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid

3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 64896543) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID64896543
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1cscn1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-12(3-6-4-16-5-11-6)9(15)7(10)2-8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14)
InChIKeyZTORPERBFYLCIE-UHFFFAOYSA-N
XLogP-0.10
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide
CID 107569472
(2R)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 78974670
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)butanamide;dihydrochloride
CID 120503373
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 104908271
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62668943
3-amino-N,5,5-trimethyl-N-(1,3-thiazol-4-ylmethyl)hexanamide
CID 113497026
2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)-2-thiophen-2-ylacetamide
CID 115287084
2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 55011796
3-(aminomethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide
CID 81087719
3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 55011798
2-(azetidin-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 116677484
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid (CID 64896543) is 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid is CN(Cc1cscn1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is ZTORPERBFYLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12(3-6-4-16-5-11-6)9(15)7(10)2-8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14).
What are the key properties of 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid?
3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 243.29 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).