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

C20H28N2O5 — CID 129468483

IUPAC2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C)c2)CC1
InChIInChI=1S/C20H28N2O5/c1-14-6-4-8-18(12-14)27-15(2)20(26)21-10-5-7-17(9-11-21)22(16(3)23)13-19(24)25/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3,(H,24,25)/t15-,17+/m0/s1
InChIKeyKOJPEXSCPIXTGR-DOTOQJQBSA-N
MW376.45 g/mol
LogP2.08
Rot. Bonds6

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

2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (PubChem CID 129468483) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
PubChem CID129468483
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C)c2)CC1
InChIInChI=1S/C20H28N2O5/c1-14-6-4-8-18(12-14)27-15(2)20(26)21-10-5-7-17(9-11-21)22(16(3)23)13-19(24)25/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3,(H,24,25)/t15-,17+/m0/s1
InChIKeyKOJPEXSCPIXTGR-DOTOQJQBSA-N
XLogP2.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399156
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-[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
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
1-[2-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 82044939
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 51586614
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (CID 129468483) is 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C)c2)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is KOJPEXSCPIXTGR-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14-6-4-8-18(12-14)27-15(2)20(26)21-10-5-7-17(9-11-21)22(16(3)23)13-19(24)25/h4,6,8,12,15,17H,5,7,9-11,13H2,1-3H3,(H,24,25)/t15-,17+/m0/s1.
What are the key properties of 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 376.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129468483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).