ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride

C11H19ClN4O3S2 — CID 119264997

IUPACethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc(NC(=O)[C@@H](N)C(C)C)s1.Cl
InChIInChI=1S/C11H18N4O3S2.ClH/c1-4-18-7(16)5-19-11-15-14-10(20-11)13-9(17)8(12)6(2)3;/h6,8H,4-5,12H2,1-3H3,(H,13,14,17);1H/t8-;/m0./s1
InChIKeyQMKPXFMACPFRJD-QRPNPIFTSA-N
MW354.89 g/mol
LogP1.54
Rot. Bonds7

About ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride

ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride (PubChem CID 119264997) has the molecular formula C11H19ClN4O3S2 and a molecular weight of 354.89 g/mol. Its IUPAC name is ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
PubChem CID119264997
Molecular FormulaC11H19ClN4O3S2
Molecular Weight354.89 g/mol
Exact Mass354.06
IUPAC Nameethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc(NC(=O)[C@@H](N)C(C)C)s1.Cl
InChIInChI=1S/C11H18N4O3S2.ClH/c1-4-18-7(16)5-19-11-15-14-10(20-11)13-9(17)8(12)6(2)3;/h6,8H,4-5,12H2,1-3H3,(H,13,14,17);1H/t8-;/m0./s1
InChIKeyQMKPXFMACPFRJD-QRPNPIFTSA-N
XLogP1.54
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.89
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
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CID 119264987
ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120783360
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ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
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CID 119266054
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
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ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride (CID 119264997) is ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride is CCOC(=O)CSc1nnc(NC(=O)[C@@H](N)C(C)C)s1.Cl.
What is the InChIKey of ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is QMKPXFMACPFRJD-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H18N4O3S2.ClH/c1-4-18-7(16)5-19-11-15-14-10(20-11)13-9(17)8(12)6(2)3;/h6,8H,4-5,12H2,1-3H3,(H,13,14,17);1H/t8-;/m0./s1.
What are the key properties of ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride?
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 354.89 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 119264997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).