2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid

C11H17BN2O4 — CID 168938884

IUPAC2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid
SMILESNC(CNCC(=O)O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BN2O4/c13-10(6-14-7-11(15)16)5-8-1-3-9(4-2-8)12(17)18/h1-4,10,14,17-18H,5-7,13H2,(H,15,16)
InChIKeyWFLQAMKTJWJCDZ-UHFFFAOYSA-N
MW252.08 g/mol
LogP-2.09
Rot. Bonds7

About 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid

2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid (PubChem CID 168938884) has the molecular formula C11H17BN2O4 and a molecular weight of 252.08 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid
PubChem CID168938884
Molecular FormulaC11H17BN2O4
Molecular Weight252.08 g/mol
Exact Mass252.13
IUPAC Name2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid
SMILESNC(CNCC(=O)O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BN2O4/c13-10(6-14-7-11(15)16)5-8-1-3-9(4-2-8)12(17)18/h1-4,10,14,17-18H,5-7,13H2,(H,15,16)
InChIKeyWFLQAMKTJWJCDZ-UHFFFAOYSA-N
XLogP-2.09
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid
CID 174055312
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
CID 158081872
CID 158081872
CID 174033057
CID 174033057
(2S)-3-(4-boronophenyl)-2-(oxomethylamino)propanoic acid;fermium
CID 166490326
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
CID 169082281
(4R)-4-amino-5-(4-aminophenyl)pentanoic acid
CID 66644557
(2-amino-3-phenylpropyl)urea
CID 137464572
N-[(2R)-2-amino-3-phenylpropyl]-2-phenylacetamide
CID 42645987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid (CID 168938884) is 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid is NC(CNCC(=O)O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid?
The InChIKey is WFLQAMKTJWJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O4/c13-10(6-14-7-11(15)16)5-8-1-3-9(4-2-8)12(17)18/h1-4,10,14,17-18H,5-7,13H2,(H,15,16).
What are the key properties of 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid?
2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid has a molecular weight of 252.08 g/mol, XLogP of -2.09, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 168938884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).