(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate

C28H44N2O6S — CID 11954279

IUPAC(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate
SMILESNCCN.O.O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C26H34O5S.C2H8N2.H2O/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;3-1-2-4;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);1-4H2;1H2/t24-,25-;;/m1../s1
InChIKeyDIUCVZXIHDZZBV-LBDKHHEASA-N
MW536.74 g/mol
LogP3.59
Rot. Bonds17

About (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate

(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate (PubChem CID 11954279) has the molecular formula C28H44N2O6S and a molecular weight of 536.74 g/mol. Its IUPAC name is (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate.

Molecular Properties

Compound Name(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate
PubChem CID11954279
Molecular FormulaC28H44N2O6S
Molecular Weight536.74 g/mol
Exact Mass536.29
IUPAC Name(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate
SMILESNCCN.O.O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C26H34O5S.C2H8N2.H2O/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;3-1-2-4;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);1-4H2;1H2/t24-,25-;;/m1../s1
InChIKeyDIUCVZXIHDZZBV-LBDKHHEASA-N
XLogP3.59
TPSA178.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate?
The IUPAC name of (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate (CID 11954279) is (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate.
What is the SMILES notation for (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate?
The canonical SMILES for (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate is NCCN.O.O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate?
The InChIKey is DIUCVZXIHDZZBV-LBDKHHEASA-N. The full InChI is InChI=1S/C26H34O5S.C2H8N2.H2O/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;3-1-2-4;/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);1-4H2;1H2/t24-,25-;;/m1../s1.
What are the key properties of (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate?
(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate has a molecular weight of 536.74 g/mol, XLogP of 3.59, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid;ethane-1,2-diamine;hydrate is sourced from PubChem (CID 11954279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).