4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid

C15H16N2O4S — CID 80655489

IUPAC4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N2O4S/c18-13(19)8-4-7-12-10-22-14(16-12)17-15(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,19)(H,16,17,20)
InChIKeyBMPKGMLORAEDSN-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.30
Rot. Bonds7

About 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655489) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655489
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N2O4S/c18-13(19)8-4-7-12-10-22-14(16-12)17-15(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,19)(H,16,17,20)
InChIKeyBMPKGMLORAEDSN-UHFFFAOYSA-N
XLogP3.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[2-(2,2,2-trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656079
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655849
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
4-[2-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80655489) is 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is BMPKGMLORAEDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-13(19)8-4-7-12-10-22-14(16-12)17-15(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,19)(H,16,17,20).
What are the key properties of 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 320.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).