2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid

C20H29NO4 — CID 120533111

IUPAC2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)C1CCCCCCC1)C(=O)O
InChIInChI=1S/C20H29NO4/c1-25-18-12-8-7-11-16(18)13-17(20(23)24)14-21-19(22)15-9-5-3-2-4-6-10-15/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyLZZDEUMZRVTFRE-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.42
Rot. Bonds7

About 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid

2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 120533111) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID120533111
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)C1CCCCCCC1)C(=O)O
InChIInChI=1S/C20H29NO4/c1-25-18-12-8-7-11-16(18)13-17(20(23)24)14-21-19(22)15-9-5-3-2-4-6-10-15/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyLZZDEUMZRVTFRE-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 124686598
(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97337594
2-[(2-methoxyphenyl)methyl]-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108247
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
2-cyclohexyl-3-(2-methoxyphenyl)propanoic acid
CID 79418094
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003
N-(2-bromo-2-phenylethyl)cyclohexanecarboxamide
CID 113274135
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid (CID 120533111) is 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(CNC(=O)C1CCCCCCC1)C(=O)O.
What is the InChIKey of 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is LZZDEUMZRVTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-25-18-12-8-7-11-16(18)13-17(20(23)24)14-21-19(22)15-9-5-3-2-4-6-10-15/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid?
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 120533111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).