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

C11H18N4O3S — CID 106262182

IUPAC2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)Cc1nnc(NC(=O)NCC(C)C(=O)O)s1
InChIInChI=1S/C11H18N4O3S/c1-6(2)4-8-14-15-11(19-8)13-10(18)12-5-7(3)9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyYIEHBDSHFAGIMD-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.58
Rot. Bonds6

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

2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 106262182) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID106262182
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
SMILESCC(C)Cc1nnc(NC(=O)NCC(C)C(=O)O)s1
InChIInChI=1S/C11H18N4O3S/c1-6(2)4-8-14-15-11(19-8)13-10(18)12-5-7(3)9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyYIEHBDSHFAGIMD-UHFFFAOYSA-N
XLogP1.58
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198
2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 106262181
3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 106262263
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 111521045
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
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid (CID 106262182) is 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid is CC(C)Cc1nnc(NC(=O)NCC(C)C(=O)O)s1.
What is the InChIKey of 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is YIEHBDSHFAGIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-6(2)4-8-14-15-11(19-8)13-10(18)12-5-7(3)9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18).
What are the key properties of 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 106262182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).