(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C23H35N2O6PS2 — CID 14630765

IUPAC(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C23H35N2O6PS2/c24-12-6-4-11-20(31-32(29,30)13-7-5-10-18-8-2-1-3-9-18)21(26)25-17-23(33-14-15-34-23)16-19(25)22(27)28/h1-3,8-9,19-20H,4-7,10-17,24H2,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyIXBHIQKODCOORP-PMACEKPBSA-N
MW530.65 g/mol
LogP3.57
Rot. Bonds13

About (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 14630765) has the molecular formula C23H35N2O6PS2 and a molecular weight of 530.65 g/mol. Its IUPAC name is (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID14630765
Molecular FormulaC23H35N2O6PS2
Molecular Weight530.65 g/mol
Exact Mass530.17
IUPAC Name(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C23H35N2O6PS2/c24-12-6-4-11-20(31-32(29,30)13-7-5-10-18-8-2-1-3-9-18)21(26)25-17-23(33-14-15-34-23)16-19(25)22(27)28/h1-3,8-9,19-20H,4-7,10-17,24H2,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyIXBHIQKODCOORP-PMACEKPBSA-N
XLogP3.57
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 14630765) is (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is IXBHIQKODCOORP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H35N2O6PS2/c24-12-6-4-11-20(31-32(29,30)13-7-5-10-18-8-2-1-3-9-18)21(26)25-17-23(33-14-15-34-23)16-19(25)22(27)28/h1-3,8-9,19-20H,4-7,10-17,24H2,(H,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 14630765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).