2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate

C20H22NO4- — CID 6949018

IUPAC2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate
SMILESCC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1C(=O)[O-]
InChIInChI=1S/C20H23NO4/c1-4-14(3)15-7-5-6-8-18(15)25-12-19(22)21-17-10-9-13(2)11-16(17)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-/m0/s1
InChIKeyVTNVBDZQFCXGDC-AWEZNQCLSA-M
MW340.40 g/mol
LogP2.89
Rot. Bonds7

About 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate

2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate (PubChem CID 6949018) has the molecular formula C20H22NO4- and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Name2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate
PubChem CID6949018
Molecular FormulaC20H22NO4-
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate
SMILESCC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1C(=O)[O-]
InChIInChI=1S/C20H23NO4/c1-4-14(3)15-7-5-6-8-18(15)25-12-19(22)21-17-10-9-13(2)11-16(17)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-/m0/s1
InChIKeyVTNVBDZQFCXGDC-AWEZNQCLSA-M
XLogP2.89
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 25400217
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833562
N-[2-[(2R)-butan-2-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 959796
2-(2-butan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 4937449
3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 892447
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 5415947
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
2-(2-ethoxyphenoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 8893933
N-[2-[(2S)-butan-2-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 890267

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate?
The IUPAC name of 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate (CID 6949018) is 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate.
What is the SMILES notation for 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate?
The canonical SMILES for 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate is CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1C(=O)[O-].
What is the InChIKey of 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate?
The InChIKey is VTNVBDZQFCXGDC-AWEZNQCLSA-M. The full InChI is InChI=1S/C20H23NO4/c1-4-14(3)15-7-5-6-8-18(15)25-12-19(22)21-17-10-9-13(2)11-16(17)20(23)24/h5-11,14H,4,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-/m0/s1.
What are the key properties of 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate?
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate is sourced from PubChem (CID 6949018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).