(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid

C12H27BN2O5 — CID 71554631

IUPAC(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid
SMILESCCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O5/c1-2-15(9-10-16)8-6-12(14,11(17)18)5-3-4-7-13(19)20/h16,19-20H,2-10,14H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyFPYITPAXHJSSOY-GFCCVEGCSA-N
MW290.17 g/mol
LogP-0.88
Rot. Bonds12

About (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid

(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid (PubChem CID 71554631) has the molecular formula C12H27BN2O5 and a molecular weight of 290.17 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid
PubChem CID71554631
Molecular FormulaC12H27BN2O5
Molecular Weight290.17 g/mol
Exact Mass290.20
IUPAC Name(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid
SMILESCCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O5/c1-2-15(9-10-16)8-6-12(14,11(17)18)5-3-4-7-13(19)20/h16,19-20H,2-10,14H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyFPYITPAXHJSSOY-GFCCVEGCSA-N
XLogP-0.88
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid with MolForge

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Related Compounds

Arginase inhibitor 1
CID 66833213
(2R)-2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid
CID 54588588
(2R)-2-amino-6-borono-2-[2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 54588590
(2R)-2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
CID 54588725
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66832944
2-Amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid
CID 66833072
2-Amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 66833376
(2R)-2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid
CID 71554632
(2R)-2-amino-6-borono-2-[2-(propan-2-ylamino)ethyl]hexanoic acid
CID 71554633
(2R)-2-amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 71600434
2-Amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
CID 71678226
(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
CID 71600432

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid (CID 71554631) is (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid is CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid?
The InChIKey is FPYITPAXHJSSOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H27BN2O5/c1-2-15(9-10-16)8-6-12(14,11(17)18)5-3-4-7-13(19)20/h16,19-20H,2-10,14H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid has a molecular weight of 290.17 g/mol, XLogP of -0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-[ethyl(2-hydroxyethyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 71554631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).