7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid

C23H32N2O6 — CID 67788907

IUPAC7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2(CCCO2)C1C(=O)O
InChIInChI=1S/C23H32N2O6/c1-3-30-22(29)18(11-10-17-8-5-4-6-9-17)24-16(2)20(26)25-14-13-23(12-7-15-31-23)19(25)21(27)28/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,27,28)/t16-,18?,19?,23?/m0/s1
InChIKeyHCARXWCIRMZTBF-YFIJPLBFSA-N
MW432.52 g/mol
LogP1.76
Rot. Bonds9

About 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid

7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid (PubChem CID 67788907) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid.

Molecular Properties

Compound Name7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid
PubChem CID67788907
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2(CCCO2)C1C(=O)O
InChIInChI=1S/C23H32N2O6/c1-3-30-22(29)18(11-10-17-8-5-4-6-9-17)24-16(2)20(26)25-14-13-23(12-7-15-31-23)19(25)21(27)28/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,27,28)/t16-,18?,19?,23?/m0/s1
InChIKeyHCARXWCIRMZTBF-YFIJPLBFSA-N
XLogP1.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid
CID 67852453
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine-6-carboxylic acid
CID 67852426

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid?
The IUPAC name of 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid (CID 67788907) is 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid.
What is the SMILES notation for 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid?
The canonical SMILES for 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2(CCCO2)C1C(=O)O.
What is the InChIKey of 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid?
The InChIKey is HCARXWCIRMZTBF-YFIJPLBFSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-3-30-22(29)18(11-10-17-8-5-4-6-9-17)24-16(2)20(26)25-14-13-23(12-7-15-31-23)19(25)21(27)28/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,27,28)/t16-,18?,19?,23?/m0/s1.
What are the key properties of 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid?
7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-oxa-7-azaspiro[4.4]nonane-6-carboxylic acid is sourced from PubChem (CID 67788907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).