2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid

C26H45NO6S — CID 70439621

IUPAC2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CC(=O)O)[C@@H](O)[C@@H]1SCC(=O)NCC(=O)O
InChIInChI=1S/C26H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(17-23(29)30)25(33)26(20)34-19-22(28)27-18-24(31)32/h14,21,25-26,33H,2-13,15-19H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b20-14+/t21-,25-,26-/m1/s1
InChIKeyFXKYYDCWOLWZLR-NYVVSNJXSA-N
MW499.71 g/mol
LogP5.16
Rot. Bonds19

About 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid

2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid (PubChem CID 70439621) has the molecular formula C26H45NO6S and a molecular weight of 499.71 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
PubChem CID70439621
Molecular FormulaC26H45NO6S
Molecular Weight499.71 g/mol
Exact Mass499.30
IUPAC Name2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CC(=O)O)[C@@H](O)[C@@H]1SCC(=O)NCC(=O)O
InChIInChI=1S/C26H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(17-23(29)30)25(33)26(20)34-19-22(28)27-18-24(31)32/h14,21,25-26,33H,2-13,15-19H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b20-14+/t21-,25-,26-/m1/s1
InChIKeyFXKYYDCWOLWZLR-NYVVSNJXSA-N
XLogP5.16
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.71
LogP ≤ 55.16
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-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic 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

2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
CID 70439644
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
CID 70350422
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-[(1S,2S,3S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350242
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
(1R,2Z)-2-octylidenecyclopentan-1-ol
CID 177383761

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid (CID 70439621) is 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid is CCCCCCCCCCCCC/C=C1\CC[C@H](CC(=O)O)[C@@H](O)[C@@H]1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid?
The InChIKey is FXKYYDCWOLWZLR-NYVVSNJXSA-N. The full InChI is InChI=1S/C26H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(17-23(29)30)25(33)26(20)34-19-22(28)27-18-24(31)32/h14,21,25-26,33H,2-13,15-19H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b20-14+/t21-,25-,26-/m1/s1.
What are the key properties of 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid?
2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid has a molecular weight of 499.71 g/mol, XLogP of 5.16, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid is sourced from PubChem (CID 70439621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).