3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid

C9H14N4O3S — CID 103488416

IUPAC3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESNC(=O)NCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C9H14N4O3S/c10-8(16)11-3-4-12-9-13-6(5-17-9)1-2-7(14)15/h5H,1-4H2,(H,12,13)(H,14,15)(H3,10,11,16)
InChIKeyMELQQEJEPWHOFR-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.24
Rot. Bonds7

About 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488416) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488416
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESNC(=O)NCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C9H14N4O3S/c10-8(16)11-3-4-12-9-13-6(5-17-9)1-2-7(14)15/h5H,1-4H2,(H,12,13)(H,14,15)(H3,10,11,16)
InChIKeyMELQQEJEPWHOFR-UHFFFAOYSA-N
XLogP0.24
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106044682
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(1H-imidazol-5-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487974
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488181
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103488416) is 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid is NC(=O)NCCNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is MELQQEJEPWHOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c10-8(16)11-3-4-12-9-13-6(5-17-9)1-2-7(14)15/h5H,1-4H2,(H,12,13)(H,14,15)(H3,10,11,16).
What are the key properties of 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 258.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).