3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid

C13H22N4O3S — CID 106262263

IUPAC3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)Cc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-7(2)6-8-16-17-12(21-8)15-11(20)14-9(10(18)19)13(3,4)5/h7,9H,6H2,1-5H3,(H,18,19)(H2,14,15,17,20)
InChIKeyVVBUGZBFANAREV-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.36
Rot. Bonds5

About 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid

3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 106262263) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID106262263
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)Cc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-7(2)6-8-16-17-12(21-8)15-11(20)14-9(10(18)19)13(3,4)5/h7,9H,6H2,1-5H3,(H,18,19)(H2,14,15,17,20)
InChIKeyVVBUGZBFANAREV-UHFFFAOYSA-N
XLogP2.36
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 106262182
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
(2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61193385
2-methyl-2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106261041
2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 106262181
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 24836004
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid (CID 106262263) is 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid is CC(C)Cc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)s1.
What is the InChIKey of 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is VVBUGZBFANAREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-7(2)6-8-16-17-12(21-8)15-11(20)14-9(10(18)19)13(3,4)5/h7,9H,6H2,1-5H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 106262263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).