(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

C8H14F3N3O4S2 — CID 138708234

IUPAC(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CS)NC(=O)[C@H](N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N3O2S2.C2HF3O2/c7-3(1-12)6(11)9-4(2-13)5(8)10;3-2(4,5)1(6)7/h3-4,12-13H,1-2,7H2,(H2,8,10)(H,9,11);(H,6,7)/t3-,4+;/m1./s1
InChIKeyCRNQXTZXDCZNFY-HJXLNUONSA-N
MW337.35 g/mol
LogP-1.22
Rot. Bonds5

About (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 138708234) has the molecular formula C8H14F3N3O4S2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID138708234
Molecular FormulaC8H14F3N3O4S2
Molecular Weight337.35 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CS)NC(=O)[C@H](N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13N3O2S2.C2HF3O2/c7-3(1-12)6(11)9-4(2-13)5(8)10;3-2(4,5)1(6)7/h3-4,12-13H,1-2,7H2,(H2,8,10)(H,9,11);(H,6,7)/t3-,4+;/m1./s1
InChIKeyCRNQXTZXDCZNFY-HJXLNUONSA-N
XLogP-1.22
TPSA135.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.35
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (CID 138708234) is (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H](CS)NC(=O)[C@H](N)CS.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CRNQXTZXDCZNFY-HJXLNUONSA-N. The full InChI is InChI=1S/C6H13N3O2S2.C2HF3O2/c7-3(1-12)6(11)9-4(2-13)5(8)10;3-2(4,5)1(6)7/h3-4,12-13H,1-2,7H2,(H2,8,10)(H,9,11);(H,6,7)/t3-,4+;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 337.35 g/mol, XLogP of -1.22, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).