(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid

C24H24N2O5S — CID 170962719

IUPAC(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C24H24N2O5S/c27-21(26-14-24(9-3-4-10-24)12-16(26)23(29)30)13-25-22(28)15-7-8-20-18(11-15)31-17-5-1-2-6-19(17)32-20/h1-2,5-8,11,16H,3-4,9-10,12-14H2,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyPVMQGQYPEQQMJA-INIZCTEOSA-N
MW452.53 g/mol
LogP3.92
Rot. Bonds4

About (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid

(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 170962719) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID170962719
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C24H24N2O5S/c27-21(26-14-24(9-3-4-10-24)12-16(26)23(29)30)13-25-22(28)15-7-8-20-18(11-15)31-17-5-1-2-6-19(17)32-20/h1-2,5-8,11,16H,3-4,9-10,12-14H2,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyPVMQGQYPEQQMJA-INIZCTEOSA-N
XLogP3.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 170962946
(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174196996
(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170963453
N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197045
(8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963143
(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963258
N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 169198018
(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170962498
(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963322
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
N-cyclopropylphenoxathiine-3-carboxamide
CID 10684392

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 170962719) is (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is O=C(NCC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is PVMQGQYPEQQMJA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N2O5S/c27-21(26-14-24(9-3-4-10-24)12-16(26)23(29)30)13-25-22(28)15-7-8-20-18(11-15)31-17-5-1-2-6-19(17)32-20/h1-2,5-8,11,16H,3-4,9-10,12-14H2,(H,25,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 452.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 170962719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).