(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid

C26H34N2O4 — CID 70477893

IUPAC(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(CN1CCCCCC(N[C@@H](CCc2ccccc2)C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C26H34N2O4/c29-25(32-20-22-12-6-2-7-13-22)19-28-17-9-3-8-14-23(18-28)27-24(26(30)31)16-15-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-24,27H,3,8-9,14-20H2,(H,30,31)/t23?,24-/m0/s1
InChIKeyIDXDKOKCTMMQNI-CGAIIQECSA-N
MW438.57 g/mol
LogP3.65
Rot. Bonds10

About (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 70477893) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
PubChem CID70477893
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(CN1CCCCCC(N[C@@H](CCc2ccccc2)C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C26H34N2O4/c29-25(32-20-22-12-6-2-7-13-22)19-28-17-9-3-8-14-23(18-28)27-24(26(30)31)16-15-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-24,27H,3,8-9,14-20H2,(H,30,31)/t23?,24-/m0/s1
InChIKeyIDXDKOKCTMMQNI-CGAIIQECSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
CID 70477640
2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
CID 54440962
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
CID 23318042
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid (CID 70477893) is (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid is O=C(CN1CCCCCC(N[C@@H](CCc2ccccc2)C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is IDXDKOKCTMMQNI-CGAIIQECSA-N. The full InChI is InChI=1S/C26H34N2O4/c29-25(32-20-22-12-6-2-7-13-22)19-28-17-9-3-8-14-23(18-28)27-24(26(30)31)16-15-21-10-4-1-5-11-21/h1-2,4-7,10-13,23-24,27H,3,8-9,14-20H2,(H,30,31)/t23?,24-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).