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

C9H13N3O3S — CID 64895360

IUPAC3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nc(CNC(=O)C(N)CC(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-5-12-6(4-16-5)3-11-9(15)7(10)2-8(13)14/h4,7H,2-3,10H2,1H3,(H,11,15)(H,13,14)
InChIKeyMFMCZNHQQIGSBW-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.13
Rot. Bonds5

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

3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 64895360) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID64895360
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nc(CNC(=O)C(N)CC(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-5-12-6(4-16-5)3-11-9(15)7(10)2-8(13)14/h4,7H,2-3,10H2,1H3,(H,11,15)(H,13,14)
InChIKeyMFMCZNHQQIGSBW-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
CID 104897686
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
(2S)-2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106047524
2-amino-2-(4-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 106151636
2-(aminomethyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 65228946
2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 115287032
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
3-amino-4-oxo-4-[(2,4,6-trimethylphenyl)methylamino]butanoic acid
CID 115181303
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid (CID 64895360) is 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid is Cc1nc(CNC(=O)C(N)CC(=O)O)cs1.
What is the InChIKey of 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is MFMCZNHQQIGSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-12-6(4-16-5)3-11-9(15)7(10)2-8(13)14/h4,7H,2-3,10H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid?
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 243.29 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).