2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid

C14H16N4O3S — CID 122076890

IUPAC2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1nc(-c2ccccc2)ns1)C(=O)O
InChIInChI=1S/C14H16N4O3S/c1-9(12(19)20)8-18(2)14(21)16-13-15-11(17-22-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,19,20)(H,15,16,17,21)
InChIKeyCJCCQZYWSKGUMR-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid (PubChem CID 122076890) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid
PubChem CID122076890
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1nc(-c2ccccc2)ns1)C(=O)O
InChIInChI=1S/C14H16N4O3S/c1-9(12(19)20)8-18(2)14(21)16-13-15-11(17-22-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,19,20)(H,15,16,17,21)
InChIKeyCJCCQZYWSKGUMR-UHFFFAOYSA-N
XLogP2.39
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182320
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 46984831
2-methyl-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
CID 55007172
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
3-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-N-propan-2-ylbutanamide
CID 91643650
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
CID 99783227
3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077622
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 55750393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid (CID 122076890) is 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)Nc1nc(-c2ccccc2)ns1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid?
The InChIKey is CJCCQZYWSKGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(12(19)20)8-18(2)14(21)16-13-15-11(17-22-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,19,20)(H,15,16,17,21).
What are the key properties of 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122076890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).