(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C19H26NO5PS2 — CID 13136852

IUPAC(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIInChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeySCLVAMUVMTZGEU-INIZCTEOSA-N
MW443.53 g/mol
LogP3.14
Rot. Bonds8

About (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 13136852) has the molecular formula C19H26NO5PS2 and a molecular weight of 443.53 g/mol. Its IUPAC name is (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID13136852
Molecular FormulaC19H26NO5PS2
Molecular Weight443.53 g/mol
Exact Mass443.10
IUPAC Name(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIInChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeySCLVAMUVMTZGEU-INIZCTEOSA-N
XLogP3.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 14630765
CID 14630765
CID 44586760
CID 44586760
CID 44586761
CID 44586761
CID 12962091
CID 12962091
CID 13136851
CID 13136851
CID 14103088
CID 14103088
CID 14103089
CID 14103089
CID 14103091
CID 14103091
CID 70686892
CID 70686892
CID 12805608
CID 12805608
CID 14630761
CID 14630761
CID 44307121
CID 44307121

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 13136852) is (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2.
What is the InChIKey of (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is SCLVAMUVMTZGEU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 13136852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).