bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C18H21BF2N4O2 — CID 177473682

IUPACbis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H21BF2N4O2/c20-14-7-3-12(4-8-14)19(13-5-9-15(21)10-6-13)27-17(26)16(22)2-1-11-25-18(23)24/h3-10,16H,1-2,11,22H2,(H4,23,24,25)/t16-/m0/s1
InChIKeyBNYFQQIXUXWIOW-INIZCTEOSA-N
MW374.20 g/mol
LogP-0.01
Rot. Bonds8

About bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 177473682) has the molecular formula C18H21BF2N4O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID177473682
Molecular FormulaC18H21BF2N4O2
Molecular Weight374.20 g/mol
Exact Mass374.17
IUPAC Namebis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H21BF2N4O2/c20-14-7-3-12(4-8-14)19(13-5-9-15(21)10-6-13)27-17(26)16(22)2-1-11-25-18(23)24/h3-10,16H,1-2,11,22H2,(H4,23,24,25)/t16-/m0/s1
InChIKeyBNYFQQIXUXWIOW-INIZCTEOSA-N
XLogP-0.01
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 67900602
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl fluoride
CID 54568309
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
(carbamothioylamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 174223405
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 177473682) is bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BNYFQQIXUXWIOW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BF2N4O2/c20-14-7-3-12(4-8-14)19(13-5-9-15(21)10-6-13)27-17(26)16(22)2-1-11-25-18(23)24/h3-10,16H,1-2,11,22H2,(H4,23,24,25)/t16-/m0/s1.
What are the key properties of bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 374.20 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)boranyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 177473682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).