(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid

C34H63NO7S — CID 57112245

IUPAC(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
SMILESCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCC)C(=O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C34H63NO7S/c1-4-7-10-13-15-18-21-24-32(37)41-26-29(42-33(38)25-22-19-16-14-11-8-5-2)27-43-28-30(34(39)40)35-31(36)23-20-17-12-9-6-3/h29-30H,4-28H2,1-3H3,(H,35,36)(H,39,40)/t29-,30-/m1/s1
InChIKeyOJWJWVXAEWXFOD-LOYHVIPDSA-N
MW629.95 g/mol
LogP8.39
Rot. Bonds31

About (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid

(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid (PubChem CID 57112245) has the molecular formula C34H63NO7S and a molecular weight of 629.95 g/mol. Its IUPAC name is (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
PubChem CID57112245
Molecular FormulaC34H63NO7S
Molecular Weight629.95 g/mol
Exact Mass629.43
IUPAC Name(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
SMILESCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCC)C(=O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C34H63NO7S/c1-4-7-10-13-15-18-21-24-32(37)41-26-29(42-33(38)25-22-19-16-14-11-8-5-2)27-43-28-30(34(39)40)35-31(36)23-20-17-12-9-6-3/h29-30H,4-28H2,1-3H3,(H,35,36)(H,39,40)/t29-,30-/m1/s1
InChIKeyOJWJWVXAEWXFOD-LOYHVIPDSA-N
XLogP8.39
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.95
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic 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

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 22826104
[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88798647
[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 23561655
(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
CID 90740190
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 159148778

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid (CID 57112245) is (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid is CCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCC)C(=O)O)OC(=O)CCCCCCCCC.
What is the InChIKey of (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid?
The InChIKey is OJWJWVXAEWXFOD-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H63NO7S/c1-4-7-10-13-15-18-21-24-32(37)41-26-29(42-33(38)25-22-19-16-14-11-8-5-2)27-43-28-30(34(39)40)35-31(36)23-20-17-12-9-6-3/h29-30H,4-28H2,1-3H3,(H,35,36)(H,39,40)/t29-,30-/m1/s1.
What are the key properties of (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid?
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid has a molecular weight of 629.95 g/mol, XLogP of 8.39, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid is sourced from PubChem (CID 57112245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).