(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid

C8H19BN4O4 — CID 163209433

IUPAC(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid
SMILESNC(N)=NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H19BN4O4/c10-6(7(14)15)5(4-13-8(11)12)2-1-3-9(16)17/h5-6,16-17H,1-4,10H2,(H,14,15)(H4,11,12,13)/t5-,6+/m1/s1
InChIKeyNPQFSPLHUFOSIZ-RITPCOANSA-N
MW246.08 g/mol
LogP-2.46
Rot. Bonds8

About (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid

(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid (PubChem CID 163209433) has the molecular formula C8H19BN4O4 and a molecular weight of 246.08 g/mol. Its IUPAC name is (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid
PubChem CID163209433
Molecular FormulaC8H19BN4O4
Molecular Weight246.08 g/mol
Exact Mass246.15
IUPAC Name(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid
SMILESNC(N)=NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H19BN4O4/c10-6(7(14)15)5(4-13-8(11)12)2-1-3-9(16)17/h5-6,16-17H,1-4,10H2,(H,14,15)(H4,11,12,13)/t5-,6+/m1/s1
InChIKeyNPQFSPLHUFOSIZ-RITPCOANSA-N
XLogP-2.46
TPSA168.18 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.08
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid
CID 155589026
(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid
CID 155588981
(2S,3R)-2-amino-6-borono-3-(morpholin-4-ylmethyl)hexanoic acid
CID 155589022
(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid
CID 132839361
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
CID 175456295
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
(2S)-2-amino-3-(diaminomethylideneamino)propanamide
CID 149104160
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid?
The IUPAC name of (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid (CID 163209433) is (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid?
The canonical SMILES for (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid is NC(N)=NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid?
The InChIKey is NPQFSPLHUFOSIZ-RITPCOANSA-N. The full InChI is InChI=1S/C8H19BN4O4/c10-6(7(14)15)5(4-13-8(11)12)2-1-3-9(16)17/h5-6,16-17H,1-4,10H2,(H,14,15)(H4,11,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid?
(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid has a molecular weight of 246.08 g/mol, XLogP of -2.46, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid is sourced from PubChem (CID 163209433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).