3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid

C14H15N3O3S — CID 107274047

IUPAC3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)NCc1nccs1
InChIInChI=1S/C14H15N3O3S/c18-13(19)6-5-10-3-1-2-4-11(10)17-14(20)16-9-12-15-7-8-21-12/h1-4,7-8H,5-6,9H2,(H,18,19)(H2,16,17,20)
InChIKeyMGMJFDMFCSZIJD-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.48
Rot. Bonds6

About 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid

3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 107274047) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
PubChem CID107274047
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)NCc1nccs1
InChIInChI=1S/C14H15N3O3S/c18-13(19)6-5-10-3-1-2-4-11(10)17-14(20)16-9-12-15-7-8-21-12/h1-4,7-8H,5-6,9H2,(H,18,19)(H2,16,17,20)
InChIKeyMGMJFDMFCSZIJD-UHFFFAOYSA-N
XLogP2.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,2-oxazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 107274113
2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110442320
2-[5-(1,3-thiazol-2-ylmethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340578
1-benzyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470436
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-[2-(1,3-thiazol-4-ylmethylcarbamoylamino)phenyl]acetic acid
CID 63825227
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
(2R)-2-amino-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 78985618
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
5-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanoic acid
CID 82848501
2-amino-4-phenyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 114927829

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid (CID 107274047) is 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)NCc1nccs1.
What is the InChIKey of 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is MGMJFDMFCSZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)6-5-10-3-1-2-4-11(10)17-14(20)16-9-12-15-7-8-21-12/h1-4,7-8H,5-6,9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 107274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).