tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate

C11H18N4O4S — CID 122131613

IUPACtert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate
SMILESCOc1nnc(NC(=O)N[C@@H](C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H18N4O4S/c1-6(7(16)19-11(2,3)4)12-8(17)13-9-14-15-10(18-5)20-9/h6H,1-5H3,(H2,12,13,14,17)/t6-/m0/s1
InChIKeyACRXNXBBFBFXCO-LURJTMIESA-N
MW302.36 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate

tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate (PubChem CID 122131613) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate
PubChem CID122131613
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Nametert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate
SMILESCOc1nnc(NC(=O)N[C@@H](C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H18N4O4S/c1-6(7(16)19-11(2,3)4)12-8(17)13-9-14-15-10(18-5)20-9/h6H,1-5H3,(H2,12,13,14,17)/t6-/m0/s1
InChIKeyACRXNXBBFBFXCO-LURJTMIESA-N
XLogP1.40
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-difluoroethyl)-3-(5-methoxy-1,3,4-thiadiazol-2-yl)urea
CID 122131609
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tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
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tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl 2-(methoxyamino)propanoate
CID 64688772
tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate
CID 103822380
tert-butyl (2R)-2-(cyclobutylcarbamoylamino)propanoate
CID 104892208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate (CID 122131613) is tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate is COc1nnc(NC(=O)N[C@@H](C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate?
The InChIKey is ACRXNXBBFBFXCO-LURJTMIESA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-6(7(16)19-11(2,3)4)12-8(17)13-9-14-15-10(18-5)20-9/h6H,1-5H3,(H2,12,13,14,17)/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate?
tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate has a molecular weight of 302.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoate is sourced from PubChem (CID 122131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).