(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)

C11H18F6N4O6 — CID 23657389

IUPAC(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CC[C@H](N)C(=O)O)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N4O2.2C2HF3O2/c1-4(11-7(9)10)2-3-5(8)6(12)13;2*3-2(4,5)1(6)7/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11);2*(H,6,7)/t4-,5-;;/m0../s1
InChIKeyQFQQVZSICBHIQP-RSLHMRQOSA-N
MW416.28 g/mol
LogP0.11
Rot. Bonds5

About (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 23657389) has the molecular formula C11H18F6N4O6 and a molecular weight of 416.28 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID23657389
Molecular FormulaC11H18F6N4O6
Molecular Weight416.28 g/mol
Exact Mass416.11
IUPAC Name(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CC[C@H](N)C(=O)O)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N4O2.2C2HF3O2/c1-4(11-7(9)10)2-3-5(8)6(12)13;2*3-2(4,5)1(6)7/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11);2*(H,6,7)/t4-,5-;;/m0../s1
InChIKeyQFQQVZSICBHIQP-RSLHMRQOSA-N
XLogP0.11
TPSA202.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-5-hydroxypentanoic acid
CID 71448989
2-amino-5-(diaminomethylideneamino)heptanoic acid
CID 87665653
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603904
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
CID 178040034
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-amino-5-[[amino(hydrazinyl)methylidene]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174735691
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 23657389) is (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid) is C[C@@H](CC[C@H](N)C(=O)O)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QFQQVZSICBHIQP-RSLHMRQOSA-N. The full InChI is InChI=1S/C7H16N4O2.2C2HF3O2/c1-4(11-7(9)10)2-3-5(8)6(12)13;2*3-2(4,5)1(6)7/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11);2*(H,6,7)/t4-,5-;;/m0../s1.
What are the key properties of (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)?
(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 416.28 g/mol, XLogP of 0.11, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 23657389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).