2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C20H24N2O4S — CID 120548551

IUPAC2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(-c2nc(C(=O)NC(C(=O)O)C3CCCOC3)cs2)cc1
InChIInChI=1S/C20H24N2O4S/c1-12(2)13-5-7-14(8-6-13)19-21-16(11-27-19)18(23)22-17(20(24)25)15-4-3-9-26-10-15/h5-8,11-12,15,17H,3-4,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPVMZUGQAIOVBNY-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.54
Rot. Bonds6

About 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 120548551) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID120548551
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(-c2nc(C(=O)NC(C(=O)O)C3CCCOC3)cs2)cc1
InChIInChI=1S/C20H24N2O4S/c1-12(2)13-5-7-14(8-6-13)19-21-16(11-27-19)18(23)22-17(20(24)25)15-4-3-9-26-10-15/h5-8,11-12,15,17H,3-4,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPVMZUGQAIOVBNY-UHFFFAOYSA-N
XLogP3.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129470400
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548251
2-(oxan-3-yl)-2-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 120547632
N-[(1R)-1-(3-methyltriazol-4-yl)ethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 155952291
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459288
2-[cyclopropyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119203311
N-methylsulfonyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 146154242
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 120548551) is 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is CC(C)c1ccc(-c2nc(C(=O)NC(C(=O)O)C3CCCOC3)cs2)cc1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is PVMZUGQAIOVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-12(2)13-5-7-14(8-6-13)19-21-16(11-27-19)18(23)22-17(20(24)25)15-4-3-9-26-10-15/h5-8,11-12,15,17H,3-4,9-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 388.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 120548551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).