(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

C16H19FN2O4 — CID 97191840

IUPAC(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(F)c1[C@@H](C(=O)O)N(C)Cc1ccon1
InChIInChI=1S/C16H19FN2O4/c1-10(2)23-13-6-4-5-12(17)14(13)15(16(20)21)19(3)9-11-7-8-22-18-11/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeySWSPXYFHVYYMIJ-HNNXBMFYSA-N
MW322.34 g/mol
LogP2.86
Rot. Bonds7

About (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (PubChem CID 97191840) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
PubChem CID97191840
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(F)c1[C@@H](C(=O)O)N(C)Cc1ccon1
InChIInChI=1S/C16H19FN2O4/c1-10(2)23-13-6-4-5-12(17)14(13)15(16(20)21)19(3)9-11-7-8-22-18-11/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeySWSPXYFHVYYMIJ-HNNXBMFYSA-N
XLogP2.86
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 72904648
2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 72895273
(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
CID 97202360
N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 58166119
2,2-dichloro-1-(2-fluoro-6-propan-2-yloxyphenyl)ethanol
CID 164893818
(1R)-1-(4-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 95351075
2-[acetyl(ethyl)amino]-2-(2,6-difluorophenyl)acetic acid
CID 63701942
N-(2-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 110693809
2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337
2-amino-N,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)butanamide;hydrochloride
CID 119330899
(2R)-2-(4-carbamoylpiperidin-1-yl)-2-(2-fluoro-6-propan-2-yloxyphenyl)acetic acid
CID 97191658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (CID 97191840) is (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is CC(C)Oc1cccc(F)c1[C@@H](C(=O)O)N(C)Cc1ccon1.
What is the InChIKey of (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The InChIKey is SWSPXYFHVYYMIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-10(2)23-13-6-4-5-12(17)14(13)15(16(20)21)19(3)9-11-7-8-22-18-11/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid has a molecular weight of 322.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97191840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).