3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid

C17H19BN2O5 — CID 71562534

IUPAC3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid
SMILESN[C@@H](C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O)c1ccccc1
InChIInChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyWMZXFYUXEUIIHA-LSDHHAIUSA-N
MW342.16 g/mol
LogP0.12
Rot. Bonds7

About 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid

3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid (PubChem CID 71562534) has the molecular formula C17H19BN2O5 and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid
PubChem CID71562534
Molecular FormulaC17H19BN2O5
Molecular Weight342.16 g/mol
Exact Mass342.14
IUPAC Name3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid
SMILESN[C@@H](C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O)c1ccccc1
InChIInChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyWMZXFYUXEUIIHA-LSDHHAIUSA-N
XLogP0.12
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid with MolForge

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Related Compounds

1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid
CID 5287795
3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132019640
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
3-(2-((4R,5R)-5-amino-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl)ethyl)benzoic acid
CID 16202788
H-mCpa-ala-Gly-Phe-leu-OH
CID 44439875
H-mCpa-Gly-Gly-Phe-Leu-OH
CID 44439879
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
CID 5349881
N-benzoylphenylalanylphenylalanine
CID 2897893
3-(2-Acetamido-2-boronoethyl)benzoic acid
CID 3477616
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid?
The IUPAC name of 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid (CID 71562534) is 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid?
The canonical SMILES for 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid is N[C@@H](C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O)c1ccccc1.
What is the InChIKey of 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid?
The InChIKey is WMZXFYUXEUIIHA-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid?
3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid has a molecular weight of 342.16 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-2-boronoethyl]benzoic acid is sourced from PubChem (CID 71562534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).