3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid

C9H14N4O3S — CID 65217758

IUPAC3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5(2)6(7(14)15)3-10-8(16)12-9-13-11-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,10,12,13,16)
InChIKeyBBWTUAZHKAMQFT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.02
Rot. Bonds5

About 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid

3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 65217758) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
PubChem CID65217758
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5(2)6(7(14)15)3-10-8(16)12-9-13-11-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,10,12,13,16)
InChIKeyBBWTUAZHKAMQFT-UHFFFAOYSA-N
XLogP1.02
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 80540120
1-[(2R)-2-hydroxy-4-methylpentyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95977557
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 62878500
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 78972625
1-[(2S)-2-pyrrolidin-1-ylpropyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95284419
(2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61193385
1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51084625
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65215342
2-methyl-3-(methylamino)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 79196071
(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 13037972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid (CID 65217758) is 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is BBWTUAZHKAMQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-5(2)6(7(14)15)3-10-8(16)12-9-13-11-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,10,12,13,16).
What are the key properties of 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65217758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).