(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid

C23H37NO6S — CID 10479172

IUPAC(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid
SMILESCCCCCCCCOc1ccc([C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C23H37NO6S/c1-2-3-4-5-6-7-15-30-18-13-11-17(12-14-18)22(31-16-19(24)23(28)29)20(25)9-8-10-21(26)27/h11-14,19-20,22,25H,2-10,15-16,24H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyCQGJEWRHZRZYLT-VWPQPMDRSA-N
MW455.62 g/mol
LogP4.23
Rot. Bonds18

About (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid

(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid (PubChem CID 10479172) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid
PubChem CID10479172
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid
SMILESCCCCCCCCOc1ccc([C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C23H37NO6S/c1-2-3-4-5-6-7-15-30-18-13-11-17(12-14-18)22(31-16-19(24)23(28)29)20(25)9-8-10-21(26)27/h11-14,19-20,22,25H,2-10,15-16,24H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyCQGJEWRHZRZYLT-VWPQPMDRSA-N
XLogP4.23
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid
CID 15003201
bis(4-octoxyphenyl)methanol
CID 139262063
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
6-(4-aminophenoxy)hexanoic acid
CID 3028577
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid?
The IUPAC name of (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid (CID 10479172) is (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid.
What is the SMILES notation for (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid?
The canonical SMILES for (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid is CCCCCCCCOc1ccc([C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O)cc1.
What is the InChIKey of (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid?
The InChIKey is CQGJEWRHZRZYLT-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-2-3-4-5-6-7-15-30-18-13-11-17(12-14-18)22(31-16-19(24)23(28)29)20(25)9-8-10-21(26)27/h11-14,19-20,22,25H,2-10,15-16,24H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1.
What are the key properties of (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid?
(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid has a molecular weight of 455.62 g/mol, XLogP of 4.23, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid is sourced from PubChem (CID 10479172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).