3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C15H15F2N3O4S — CID 122074628

IUPAC3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(=O)O
InChIInChI=1S/C15H15F2N3O4S/c1-15(24,12(21)22)7-19-13(23)20-14-18-6-9(25-14)4-8-2-3-10(16)11(17)5-8/h2-3,5-6,24H,4,7H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyWPDNZFQYYHZYQX-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.97
Rot. Bonds6

About 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122074628) has the molecular formula C15H15F2N3O4S and a molecular weight of 371.37 g/mol. Its IUPAC name is 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122074628
Molecular FormulaC15H15F2N3O4S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(=O)O
InChIInChI=1S/C15H15F2N3O4S/c1-15(24,12(21)22)7-19-13(23)20-14-18-6-9(25-14)4-8-2-3-10(16)11(17)5-8/h2-3,5-6,24H,4,7H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyWPDNZFQYYHZYQX-UHFFFAOYSA-N
XLogP1.97
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074630
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 78894921
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 78869873
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
(2S)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-pyridin-2-ylbutanamide
CID 100728513
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122074628) is 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)C(=O)O.
What is the InChIKey of 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WPDNZFQYYHZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4S/c1-15(24,12(21)22)7-19-13(23)20-14-18-6-9(25-14)4-8-2-3-10(16)11(17)5-8/h2-3,5-6,24H,4,7H2,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 371.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122074628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).