(2S)-2-amino-6-borono-2-methylhexanoic acid

C7H16BNO4 — CID 53249972

IUPAC(2S)-2-amino-6-borono-2-methylhexanoic acid
SMILESC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyVJCNFQNUKLFMMR-ZETCQYMHSA-N
MW189.02 g/mol
LogP-0.57
Rot. Bonds6

About (2S)-2-amino-6-borono-2-methylhexanoic acid

(2S)-2-amino-6-borono-2-methylhexanoic acid (PubChem CID 53249972) has the molecular formula C7H16BNO4 and a molecular weight of 189.02 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-borono-2-methylhexanoic acid
PubChem CID53249972
Molecular FormulaC7H16BNO4
Molecular Weight189.02 g/mol
Exact Mass189.12
IUPAC Name(2S)-2-amino-6-borono-2-methylhexanoic acid
SMILESC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyVJCNFQNUKLFMMR-ZETCQYMHSA-N
XLogP-0.57
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.02
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-amino-6-hydroxy-2-methylhexanoic acid
CID 22000473
2,6-diamino-2-methylhexanoic acid
CID 3017540
2,8-diamino-2-methyloctanoic acid
CID 87814639
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
2-amino-2-methyldec-9-enoic acid
CID 76833646
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-borono-2-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-6-borono-2-methylhexanoic acid (CID 53249972) is (2S)-2-amino-6-borono-2-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-borono-2-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-borono-2-methylhexanoic acid is C[C@](N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-borono-2-methylhexanoic acid?
The InChIKey is VJCNFQNUKLFMMR-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-borono-2-methylhexanoic acid?
(2S)-2-amino-6-borono-2-methylhexanoic acid has a molecular weight of 189.02 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-borono-2-methylhexanoic acid is sourced from PubChem (CID 53249972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).