2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid

C16H21NO5 — CID 125120862

IUPAC2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)C[C@@H]1CCCCO1
InChIInChI=1S/C16H21NO5/c1-11-8-13(22-10-16(19)20)5-6-14(11)17-15(18)9-12-4-2-3-7-21-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyHTNCPFSEWUCRGP-LBPRGKRZSA-N
MW307.35 g/mol
LogP2.36
Rot. Bonds6

About 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid

2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid (PubChem CID 125120862) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
PubChem CID125120862
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)C[C@@H]1CCCCO1
InChIInChI=1S/C16H21NO5/c1-11-8-13(22-10-16(19)20)5-6-14(11)17-15(18)9-12-4-2-3-7-21-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyHTNCPFSEWUCRGP-LBPRGKRZSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231714
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
N-(4-amino-2-methylphenyl)-2-(oxolan-2-yl)acetamide
CID 65152082
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
N-(4-amino-2,5-dimethylphenyl)-2-(oxan-2-yl)acetamide
CID 103144399
2-[2-chloro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
CID 129469734
2-[2-chloro-4-[[2-(oxan-2-yl)acetyl]amino]phenoxy]acetic acid
CID 120688629
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid (CID 125120862) is 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)C[C@@H]1CCCCO1.
What is the InChIKey of 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is HTNCPFSEWUCRGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-8-13(22-10-16(19)20)5-6-14(11)17-15(18)9-12-4-2-3-7-21-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid?
2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 125120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).