4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

C12H17N3O5S — CID 122087221

IUPAC4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESCOC(=O)CCc1csc(NC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C12H17N3O5S/c1-20-10(18)5-4-8-7-21-12(14-8)15-11(19)13-6-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyQMHHSNPMFTUYJQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.24
Rot. Bonds8

About 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 122087221) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID122087221
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESCOC(=O)CCc1csc(NC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C12H17N3O5S/c1-20-10(18)5-4-8-7-21-12(14-8)15-11(19)13-6-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyQMHHSNPMFTUYJQ-UHFFFAOYSA-N
XLogP1.24
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.24
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

4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094408
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656276
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
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-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (CID 122087221) is 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is COC(=O)CCc1csc(NC(=O)NCCCC(=O)O)n1.
What is the InChIKey of 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is QMHHSNPMFTUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-10(18)5-4-8-7-21-12(14-8)15-11(19)13-6-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,13,14,15,19).
What are the key properties of 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122087221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).