6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid

About 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid

6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid (PubChem CID 175293561) has the molecular formula C21H33BN4O8 and a molecular weight of 480.33 g/mol. Its IUPAC name is 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name	6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid
PubChem CID	175293561
Molecular Formula	C21H33BN4O8
Molecular Weight	480.33 g/mol
Exact Mass	480.24
IUPAC Name	6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid
SMILES	C[C@@H](Cc1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O)B(O)O
InChI	InChI=1S/C21H33BN4O8/c1-12(22(32)33)7-13-5-6-15(17(18(13)28)19(29)30)34-14-9-26(10-14)11-21(2,23)20(31)24-8-16(27)25(3)4/h5-6,12,14,28,32-33H,7-11,23H2,1-4H3,(H,24,31)(H,29,30)/t12-,21?/m0/s1
InChIKey	VJGMVQFRVPVLLL-SXWUCCAISA-N
XLogP	-1.52
TPSA	185.89 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.33
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid?

The IUPAC name of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid (CID 175293561) is 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid?

The canonical SMILES for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid is C[C@@H](Cc1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O)B(O)O.

What is the InChIKey of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid?

The InChIKey is VJGMVQFRVPVLLL-SXWUCCAISA-N. The full InChI is InChI=1S/C21H33BN4O8/c1-12(22(32)33)7-13-5-6-15(17(18(13)28)19(29)30)34-14-9-26(10-14)11-21(2,23)20(31)24-8-16(27)25(3)4/h5-6,12,14,28,32-33H,7-11,23H2,1-4H3,(H,24,31)(H,29,30)/t12-,21?/m0/s1.

What are the key properties of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid?

6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid has a molecular weight of 480.33 g/mol, XLogP of -1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175293561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).