(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C14H24F6N4O6S2 — CID 18631478

IUPAC(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N4O2S2.2C2HF3O2/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;2*3-2(4,5)1(6)7/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7)/t7-,8-;;/m0../s1
InChIKeyWKQHHBKGRLWVAY-FOMWZSOGSA-N
MW522.49 g/mol
LogP0.56
Rot. Bonds9

About (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18631478) has the molecular formula C14H24F6N4O6S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID18631478
Molecular FormulaC14H24F6N4O6S2
Molecular Weight522.49 g/mol
Exact Mass522.10
IUPAC Name(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N4O2S2.2C2HF3O2/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;2*3-2(4,5)1(6)7/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7)/t7-,8-;;/m0../s1
InChIKeyWKQHHBKGRLWVAY-FOMWZSOGSA-N
XLogP0.56
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 18631478) is (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](N)C(=O)NCCSSCCNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WKQHHBKGRLWVAY-FOMWZSOGSA-N. The full InChI is InChI=1S/C10H22N4O2S2.2C2HF3O2/c1-7(11)9(15)13-3-5-17-18-6-4-14-10(16)8(2)12;2*3-2(4,5)1(6)7/h7-8H,3-6,11-12H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7)/t7-,8-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.49 g/mol, XLogP of 0.56, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18631478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).