2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid

C26H47NO5S — CID 70350412

IUPAC2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CCC(=O)O)[C@@H](O)[C@@H]1SCC(N)C(=O)O
InChIInChI=1S/C26H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20(17-18-23(28)29)24(30)25(21)33-19-22(27)26(31)32/h14,20,22,24-25,30H,2-13,15-19,27H2,1H3,(H,28,29)(H,31,32)/b21-14+/t20-,22?,24-,25-/m1/s1
InChIKeySLINUVHWIPEFSM-PLAXBMOVSA-N
MW485.73 g/mol
LogP5.76
Rot. Bonds19

About 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid

2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid (PubChem CID 70350412) has the molecular formula C26H47NO5S and a molecular weight of 485.73 g/mol. Its IUPAC name is 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
PubChem CID70350412
Molecular FormulaC26H47NO5S
Molecular Weight485.73 g/mol
Exact Mass485.32
IUPAC Name2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CCC(=O)O)[C@@H](O)[C@@H]1SCC(N)C(=O)O
InChIInChI=1S/C26H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20(17-18-23(28)29)24(30)25(21)33-19-22(27)26(31)32/h14,20,22,24-25,30H,2-13,15-19,27H2,1H3,(H,28,29)(H,31,32)/b21-14+/t20-,22?,24-,25-/m1/s1
InChIKeySLINUVHWIPEFSM-PLAXBMOVSA-N
XLogP5.76
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid with MolForge

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Related Compounds

8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
CID 70439621
2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
CID 70439644
4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
CID 88599727
3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350448
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
CID 174664622
2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
CID 174875035
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid (CID 70350412) is 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid is CCCCCCCCCCCCC/C=C1\CC[C@H](CCC(=O)O)[C@@H](O)[C@@H]1SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid?
The InChIKey is SLINUVHWIPEFSM-PLAXBMOVSA-N. The full InChI is InChI=1S/C26H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20(17-18-23(28)29)24(30)25(21)33-19-22(27)26(31)32/h14,20,22,24-25,30H,2-13,15-19,27H2,1H3,(H,28,29)(H,31,32)/b21-14+/t20-,22?,24-,25-/m1/s1.
What are the key properties of 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid?
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid has a molecular weight of 485.73 g/mol, XLogP of 5.76, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid is sourced from PubChem (CID 70350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).