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

C22H33BN4O8 — CID 174039483

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
SMILESC[C@@H]1[C@H](B(O)O)[C@@H]1c1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O
InChIInChI=1S/C22H33BN4O8/c1-11-16(18(11)23(33)34)13-5-6-14(17(19(13)29)20(30)31)35-12-8-27(9-12)10-22(2,24)21(32)25-7-15(28)26(3)4/h5-6,11-12,16,18,29,33-34H,7-10,24H2,1-4H3,(H,25,32)(H,30,31)/t11-,16-,18-,22?/m0/s1
InChIKeyJEZSETOXIPZLJT-ISBHBPOQSA-N
MW492.34 g/mol
LogP-1.35
Rot. Bonds10

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

6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid (PubChem CID 174039483) has the molecular formula C22H33BN4O8 and a molecular weight of 492.34 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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
PubChem CID174039483
Molecular FormulaC22H33BN4O8
Molecular Weight492.34 g/mol
Exact Mass492.24
IUPAC Name6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
SMILESC[C@@H]1[C@H](B(O)O)[C@@H]1c1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O
InChIInChI=1S/C22H33BN4O8/c1-11-16(18(11)23(33)34)13-5-6-14(17(19(13)29)20(30)31)35-12-8-27(9-12)10-22(2,24)21(32)25-7-15(28)26(3)4/h5-6,11-12,16,18,29,33-34H,7-10,24H2,1-4H3,(H,25,32)(H,30,31)/t11-,16-,18-,22?/m0/s1
InChIKeyJEZSETOXIPZLJT-ISBHBPOQSA-N
XLogP-1.35
TPSA185.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid with MolForge

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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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid (CID 174039483) is 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid is C[C@@H]1[C@H](B(O)O)[C@@H]1c1ccc(OC2CN(CC(C)(N)C(=O)NCC(=O)N(C)C)C2)c(C(=O)O)c1O.
What is the InChIKey of 6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?
The InChIKey is JEZSETOXIPZLJT-ISBHBPOQSA-N. The full InChI is InChI=1S/C22H33BN4O8/c1-11-16(18(11)23(33)34)13-5-6-14(17(19(13)29)20(30)31)35-12-8-27(9-12)10-22(2,24)21(32)25-7-15(28)26(3)4/h5-6,11-12,16,18,29,33-34H,7-10,24H2,1-4H3,(H,25,32)(H,30,31)/t11-,16-,18-,22?/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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid?
6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 492.34 g/mol, XLogP of -1.35, 10 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-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 174039483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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