(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid

C14H29BN2O5 — CID 66832944

IUPAC(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESCOC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H29BN2O5/c1-22-11-12-5-4-9-17(12)10-7-14(16,13(18)19)6-2-3-8-15(20)21/h12,20-21H,2-11,16H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyXJYPAZFFTBQGGV-GXTWGEPZSA-N
MW316.21 g/mol
LogP-0.09
Rot. Bonds11

About (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid

(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (PubChem CID 66832944) has the molecular formula C14H29BN2O5 and a molecular weight of 316.21 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
PubChem CID66832944
Molecular FormulaC14H29BN2O5
Molecular Weight316.21 g/mol
Exact Mass316.22
IUPAC Name(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESCOC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H29BN2O5/c1-22-11-12-5-4-9-17(12)10-7-14(16,13(18)19)6-2-3-8-15(20)21/h12,20-21H,2-11,16H2,1H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyXJYPAZFFTBQGGV-GXTWGEPZSA-N
XLogP-0.09
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (CID 66832944) is (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The InChIKey is XJYPAZFFTBQGGV-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H29BN2O5/c1-22-11-12-5-4-9-17(12)10-7-14(16,13(18)19)6-2-3-8-15(20)21/h12,20-21H,2-11,16H2,1H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid has a molecular weight of 316.21 g/mol, XLogP of -0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is sourced from PubChem (CID 66832944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).