methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride

C13H23ClN4O3S — CID 119796372

IUPACmethyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCc1nnc(NC(=O)[C@@H](N)CC(C)C)s1.Cl
InChIInChI=1S/C13H22N4O3S.ClH/c1-8(2)7-9(14)12(19)15-13-17-16-10(21-13)5-4-6-11(18)20-3;/h8-9H,4-7,14H2,1-3H3,(H,15,17,19);1H/t9-;/m0./s1
InChIKeyMOSHULSSCPKADY-FVGYRXGTSA-N
MW350.87 g/mol
LogP1.77
Rot. Bonds8

About methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride

methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride (PubChem CID 119796372) has the molecular formula C13H23ClN4O3S and a molecular weight of 350.87 g/mol. Its IUPAC name is methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
PubChem CID119796372
Molecular FormulaC13H23ClN4O3S
Molecular Weight350.87 g/mol
Exact Mass350.12
IUPAC Namemethyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCc1nnc(NC(=O)[C@@H](N)CC(C)C)s1.Cl
InChIInChI=1S/C13H22N4O3S.ClH/c1-8(2)7-9(14)12(19)15-13-17-16-10(21-13)5-4-6-11(18)20-3;/h8-9H,4-7,14H2,1-3H3,(H,15,17,19);1H/t9-;/m0./s1
InChIKeyMOSHULSSCPKADY-FVGYRXGTSA-N
XLogP1.77
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360
2-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide;hydrochloride
CID 119678026
(2S)-2-amino-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 119679541
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
CID 56794359
methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796335
N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82176715
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 113228219
methyl 4-[5-[[(1R)-1-pyridin-2-ylethyl]carbamoylamino]-1,3,4-thiadiazol-2-yl]butanoate
CID 95633282
methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796351
(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
CID 119787265

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride (CID 119796372) is methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride is COC(=O)CCCc1nnc(NC(=O)[C@@H](N)CC(C)C)s1.Cl.
What is the InChIKey of methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride?
The InChIKey is MOSHULSSCPKADY-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H22N4O3S.ClH/c1-8(2)7-9(14)12(19)15-13-17-16-10(21-13)5-4-6-11(18)20-3;/h8-9H,4-7,14H2,1-3H3,(H,15,17,19);1H/t9-;/m0./s1.
What are the key properties of methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride?
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride is sourced from PubChem (CID 119796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).