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

C17H18N2O4S — CID 120548981

IUPAC2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H18N2O4S/c20-15(19-14(17(21)22)12-7-4-8-23-9-12)13-10-24-16(18-13)11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,19,20)(H,21,22)
InChIKeyKLRXFBAIQPZUNE-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.42
Rot. Bonds5

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

2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid (PubChem CID 120548981) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
PubChem CID120548981
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H18N2O4S/c20-15(19-14(17(21)22)12-7-4-8-23-9-12)13-10-24-16(18-13)11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,19,20)(H,21,22)
InChIKeyKLRXFBAIQPZUNE-UHFFFAOYSA-N
XLogP2.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 120548551
(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129470400
2-(oxan-3-yl)-2-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 120547632
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
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-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
(2R)-5-morpholin-4-yl-5-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 122194915
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid (CID 120548981) is 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1csc(-c2ccccc2)n1.
What is the InChIKey of 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid?
The InChIKey is KLRXFBAIQPZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-15(19-14(17(21)22)12-7-4-8-23-9-12)13-10-24-16(18-13)11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid?
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid has a molecular weight of 346.41 g/mol, XLogP of 2.42, 5 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-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 120548981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).