2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid

C24H40N2O5 — CID 67885206

IUPAC2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CC2(CCCC2)CC1C(=O)O
InChIInChI=1S/C24H40N2O5/c1-3-31-23(30)19(12-11-18-9-5-4-6-10-18)25-17(2)21(27)26-16-24(13-7-8-14-24)15-20(26)22(28)29/h17-20,25H,3-16H2,1-2H3,(H,28,29)/t17-,19?,20?/m0/s1
InChIKeyAPYBOOJIHPLTGM-KKXNLOMOSA-N
MW436.59 g/mol
LogP3.50
Rot. Bonds9

About 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid

2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 67885206) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID67885206
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CC2(CCCC2)CC1C(=O)O
InChIInChI=1S/C24H40N2O5/c1-3-31-23(30)19(12-11-18-9-5-4-6-10-18)25-17(2)21(27)26-16-24(13-7-8-14-24)15-20(26)22(28)29/h17-20,25H,3-16H2,1-2H3,(H,28,29)/t17-,19?,20?/m0/s1
InChIKeyAPYBOOJIHPLTGM-KKXNLOMOSA-N
XLogP3.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673962
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 156773009
2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852463
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 71751932
(2S,3aR,7aR)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884900
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76966330
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71750758
(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
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
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 67885206) is 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is CCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CC2(CCCC2)CC1C(=O)O.
What is the InChIKey of 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is APYBOOJIHPLTGM-KKXNLOMOSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-3-31-23(30)19(12-11-18-9-5-4-6-10-18)25-17(2)21(27)26-16-24(13-7-8-14-24)15-20(26)22(28)29/h17-20,25H,3-16H2,1-2H3,(H,28,29)/t17-,19?,20?/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 436.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 67885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).