2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid

C19H28N2O4 — CID 129399199

IUPAC2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](N(C)CC(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-14-6-4-8-17(12-14)25-15(2)19(24)21-10-5-7-16(9-11-21)20(3)13-18(22)23/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyVGSLJZUZYPYMEX-HZPDHXFCSA-N
MW348.44 g/mol
LogP2.16
Rot. Bonds6

About 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (PubChem CID 129399199) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
PubChem CID129399199
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](N(C)CC(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-14-6-4-8-17(12-14)25-15(2)19(24)21-10-5-7-16(9-11-21)20(3)13-18(22)23/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyVGSLJZUZYPYMEX-HZPDHXFCSA-N
XLogP2.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399156
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid
CID 119136172
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108
1-[2-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 82044939
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (CID 129399199) is 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is Cc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](N(C)CC(=O)O)CC2)c1.
What is the InChIKey of 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is VGSLJZUZYPYMEX-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-6-4-8-17(12-14)25-15(2)19(24)21-10-5-7-16(9-11-21)20(3)13-18(22)23/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3,(H,22,23)/t15-,16-/m1/s1.
What are the key properties of 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129399199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).