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

C13H27BN2O5 — CID 54588655

IUPAC(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CCC[C@H]1CO)C(=O)O
InChIInChI=1S/C13H27BN2O5/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13+/m0/s1
InChIKeyXZBKVIIJCREWGY-WCQYABFASA-N
MW302.18 g/mol
LogP-0.74
Rot. Bonds10

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

(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (PubChem CID 54588655) has the molecular formula C13H27BN2O5 and a molecular weight of 302.18 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
PubChem CID54588655
Molecular FormulaC13H27BN2O5
Molecular Weight302.18 g/mol
Exact Mass302.20
IUPAC Name(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CCC[C@H]1CO)C(=O)O
InChIInChI=1S/C13H27BN2O5/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13+/m0/s1
InChIKeyXZBKVIIJCREWGY-WCQYABFASA-N
XLogP-0.74
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 5-0.74
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'}

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Related Compounds

2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66833203
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
[1-(3-aminopropyl)pyrrolidin-2-yl]methanol;dihydrochloride
CID 175453731
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-2-ethyl-5-(2-propan-2-ylpyrrolidin-1-yl)pentanoic acid
CID 106806356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (CID 54588655) is (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is N[C@](CCCCB(O)O)(CCN1CCC[C@H]1CO)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The InChIKey is XZBKVIIJCREWGY-WCQYABFASA-N. The full InChI is InChI=1S/C13H27BN2O5/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(16)10-17/h11,17,20-21H,1-10,15H2,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid has a molecular weight of 302.18 g/mol, XLogP of -0.74, 10 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is sourced from PubChem (CID 54588655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).