(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid

C24H34N2O5S — CID 67852463

IUPAC(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCCSC2)C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-23(30)19(11-10-18-8-5-4-6-9-18)25-17(2)21(27)26-15-24(12-7-13-32-16-24)14-20(26)22(28)29/h4-6,8-9,17,19-20,25H,3,7,10-16H2,1-2H3,(H,28,29)/t17-,19?,20-,24?/m0/s1
InChIKeyGBZCVRWFERDOCU-JKXNBNTCSA-N
MW462.61 g/mol
LogP2.73
Rot. Bonds9

About (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67852463) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID67852463
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCCSC2)C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-23(30)19(11-10-18-8-5-4-6-9-18)25-17(2)21(27)26-15-24(12-7-13-32-16-24)14-20(26)22(28)29/h4-6,8-9,17,19-20,25H,3,7,10-16H2,1-2H3,(H,28,29)/t17-,19?,20-,24?/m0/s1
InChIKeyGBZCVRWFERDOCU-JKXNBNTCSA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
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,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid
CID 67826277
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 70551868
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369
2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 67885206
(6S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-c]pyridine-6-carboxylic acid
CID 67852560
(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
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (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) is (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCCSC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GBZCVRWFERDOCU-JKXNBNTCSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-3-31-23(30)19(11-10-18-8-5-4-6-9-18)25-17(2)21(27)26-15-24(12-7-13-32-16-24)14-20(26)22(28)29/h4-6,8-9,17,19-20,25H,3,7,10-16H2,1-2H3,(H,28,29)/t17-,19?,20-,24?/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 462.61 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67852463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).