3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid

C12H19N3O3S — CID 55011798

IUPAC3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1cscn1
InChIInChI=1S/C12H19N3O3S/c1-9(2)15(5-4-11(16)17)12(18)14(3)6-10-7-19-8-13-10/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyPRNZTZHNAZEWJY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.88
Rot. Bonds6

About 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 55011798) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID55011798
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1cscn1
InChIInChI=1S/C12H19N3O3S/c1-9(2)15(5-4-11(16)17)12(18)14(3)6-10-7-19-8-13-10/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyPRNZTZHNAZEWJY-UHFFFAOYSA-N
XLogP1.88
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 55011796
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
5-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 55011839
(2R)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 78974670
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220
3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
CID 64896543
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63836625
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172
2-[butan-2-yl(1,3-thiazol-4-ylmethyl)amino]acetic acid
CID 60833411
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62668943
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)butanamide;dihydrochloride
CID 120503373
4-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]butanoic acid
CID 55013682

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 55011798) is 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)N(C)Cc1cscn1.
What is the InChIKey of 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is PRNZTZHNAZEWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(2)15(5-4-11(16)17)12(18)14(3)6-10-7-19-8-13-10/h7-9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 55011798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).