tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate

C34H68N2O4S2 — CID 87067537

IUPACtetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33(37)31(35)29-41-42-30-32(36)34(38)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30,35-36H2,1-2H3/t31-,32-/m0/s1
InChIKeyQAGSXOUGMMDDHF-ACHIHNKUSA-N
MW633.06 g/mol
LogP9.51
Rot. Bonds33

About tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate

tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate (PubChem CID 87067537) has the molecular formula C34H68N2O4S2 and a molecular weight of 633.06 g/mol. Its IUPAC name is tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate.

Molecular Properties

Compound Nametetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
PubChem CID87067537
Molecular FormulaC34H68N2O4S2
Molecular Weight633.06 g/mol
Exact Mass632.46
IUPAC Nametetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C34H68N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33(37)31(35)29-41-42-30-32(36)34(38)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30,35-36H2,1-2H3/t31-,32-/m0/s1
InChIKeyQAGSXOUGMMDDHF-ACHIHNKUSA-N
XLogP9.51
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067771
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
decyl 2-aminobutanoate
CID 5124907
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate?
The IUPAC name of tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate (CID 87067537) is tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate.
What is the SMILES notation for tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate?
The canonical SMILES for tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate is CCCCCCCCCCCCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate?
The InChIKey is QAGSXOUGMMDDHF-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H68N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33(37)31(35)29-41-42-30-32(36)34(38)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30,35-36H2,1-2H3/t31-,32-/m0/s1.
What are the key properties of tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate?
tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate has a molecular weight of 633.06 g/mol, XLogP of 9.51, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate is sourced from PubChem (CID 87067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).