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

C8H19BN4O4 — CID 155558229

IUPAC(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
SMILESNC(N)=NC[C@@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H19BN4O4/c10-7(11)13-5-8(12,6(14)15)3-1-2-4-9(16)17/h16-17H,1-5,12H2,(H,14,15)(H4,10,11,13)/t8-/m0/s1
InChIKeyICORRWRAEWOINO-QMMMGPOBSA-N
MW246.08 g/mol
LogP-2.32
Rot. Bonds8

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

(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid (PubChem CID 155558229) has the molecular formula C8H19BN4O4 and a molecular weight of 246.08 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
PubChem CID155558229
Molecular FormulaC8H19BN4O4
Molecular Weight246.08 g/mol
Exact Mass246.15
IUPAC Name(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
SMILESNC(N)=NC[C@@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H19BN4O4/c10-7(11)13-5-8(12,6(14)15)3-1-2-4-9(16)17/h16-17H,1-5,12H2,(H,14,15)(H4,10,11,13)/t8-/m0/s1
InChIKeyICORRWRAEWOINO-QMMMGPOBSA-N
XLogP-2.32
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 ≤ 5-2.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
(2S)-2-amino-6-borono-2-methylhexanoic acid
CID 53249972
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid (CID 155558229) is (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid is NC(N)=NC[C@@](N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid?
The InChIKey is ICORRWRAEWOINO-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H19BN4O4/c10-7(11)13-5-8(12,6(14)15)3-1-2-4-9(16)17/h16-17H,1-5,12H2,(H,14,15)(H4,10,11,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid?
(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid has a molecular weight of 246.08 g/mol, XLogP of -2.32, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid is sourced from PubChem (CID 155558229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).