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

C21H31BN4O8 — CID 156730393

IUPAC6-[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
SMILESCN(C)C(=O)CNC(=O)[C@](C)(N)CN1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C21H31BN4O8/c1-21(23,20(31)24-7-16(27)25(2)3)10-26-8-11(9-26)34-15-5-4-12(13-6-14(13)22(32)33)18(28)17(15)19(29)30/h4-5,11,13-14,28,32-33H,6-10,23H2,1-3H3,(H,24,31)(H,29,30)/t13-,14-,21-/m1/s1
InChIKeyDELDFTPRDCZPKR-ZMOMAAQPSA-N
MW478.31 g/mol
LogP-1.59
Rot. Bonds10

About 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

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 (PubChem CID 156730393) has the molecular formula C21H31BN4O8 and a molecular weight of 478.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID156730393
Molecular FormulaC21H31BN4O8
Molecular Weight478.31 g/mol
Exact Mass478.22
IUPAC Name6-[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
SMILESCN(C)C(=O)CNC(=O)[C@](C)(N)CN1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C21H31BN4O8/c1-21(23,20(31)24-7-16(27)25(2)3)10-26-8-11(9-26)34-15-5-4-12(13-6-14(13)22(32)33)18(28)17(15)19(29)30/h4-5,11,13-14,28,32-33H,6-10,23H2,1-3H3,(H,24,31)(H,29,30)/t13-,14-,21-/m1/s1
InChIKeyDELDFTPRDCZPKR-ZMOMAAQPSA-N
XLogP-1.59
TPSA185.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CNC(=O)[C@](C)(N)CN1CC(Oc2ccc([C@H]3C[C@H]3B(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is DELDFTPRDCZPKR-ZMOMAAQPSA-N. The full InChI is InChI=1S/C21H31BN4O8/c1-21(23,20(31)24-7-16(27)25(2)3)10-26-8-11(9-26)34-15-5-4-12(13-6-14(13)22(32)33)18(28)17(15)19(29)30/h4-5,11,13-14,28,32-33H,6-10,23H2,1-3H3,(H,24,31)(H,29,30)/t13-,14-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.31 g/mol, XLogP of -1.59, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156730393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).