methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate

C10H16N4O3S — CID 107040580

IUPACmethyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCNC(N)=O)n1
InChIInChI=1S/C10H16N4O3S/c1-17-8(15)3-2-7-6-18-10(14-7)13-5-4-12-9(11)16/h6H,2-5H2,1H3,(H,13,14)(H3,11,12,16)
InChIKeyJPAJJXJUKCDTPX-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.33
Rot. Bonds7

About methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040580) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040580
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Namemethyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCNC(N)=O)n1
InChIInChI=1S/C10H16N4O3S/c1-17-8(15)3-2-7-6-18-10(14-7)13-5-4-12-9(11)16/h6H,2-5H2,1H3,(H,13,14)(H3,11,12,16)
InChIKeyJPAJJXJUKCDTPX-UHFFFAOYSA-N
XLogP0.33
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
methyl 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040045
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate (CID 107040580) is methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCCNC(N)=O)n1.
What is the InChIKey of methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is JPAJJXJUKCDTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-17-8(15)3-2-7-6-18-10(14-7)13-5-4-12-9(11)16/h6H,2-5H2,1H3,(H,13,14)(H3,11,12,16).
What are the key properties of methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).