6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

C19H23BN4O7 — CID 156730420

IUPAC6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C19H23BN4O7/c21-14(3-9-5-22-8-23-9)18(26)24-6-10(7-24)31-15-2-1-11(12-4-13(12)20(29)30)17(25)16(15)19(27)28/h1-2,5,8,10,12-14,25,29-30H,3-4,6-7,21H2,(H,22,23)(H,27,28)/t12-,13-,14+/m1/s1
InChIKeyRBFCCWSIUPUSQD-MCIONIFRSA-N
MW430.23 g/mol
LogP-0.70
Rot. Bonds8

About 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (PubChem CID 156730420) has the molecular formula C19H23BN4O7 and a molecular weight of 430.23 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
PubChem CID156730420
Molecular FormulaC19H23BN4O7
Molecular Weight430.23 g/mol
Exact Mass430.17
IUPAC Name6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C19H23BN4O7/c21-14(3-9-5-22-8-23-9)18(26)24-6-10(7-24)31-15-2-1-11(12-4-13(12)20(29)30)17(25)16(15)19(27)28/h1-2,5,8,10,12-14,25,29-30H,3-4,6-7,21H2,(H,22,23)(H,27,28)/t12-,13-,14+/m1/s1
InChIKeyRBFCCWSIUPUSQD-MCIONIFRSA-N
XLogP-0.70
TPSA182.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

(4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039306
(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343784
(1aR,7bS)-5-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730278
3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
CID 156730280
disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 156631669
6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
CID 156730258
(2R,4S)-9-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343908
(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730241
6-[1-[(2R)-2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730393

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (CID 156730420) is 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The InChIKey is RBFCCWSIUPUSQD-MCIONIFRSA-N. The full InChI is InChI=1S/C19H23BN4O7/c21-14(3-9-5-22-8-23-9)18(26)24-6-10(7-24)31-15-2-1-11(12-4-13(12)20(29)30)17(25)16(15)19(27)28/h1-2,5,8,10,12-14,25,29-30H,3-4,6-7,21H2,(H,22,23)(H,27,28)/t12-,13-,14+/m1/s1.
What are the key properties of 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 430.23 g/mol, XLogP of -0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 156730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).