3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid

C17H25BN2O7S — CID 142514133

IUPAC3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
SMILESCOc1ccc(C[C@H](SCC(=O)N2CCC(CN)C2)B(O)O)c(O)c1C(=O)O
InChIInChI=1S/C17H25BN2O7S/c1-27-12-3-2-11(16(22)15(12)17(23)24)6-13(18(25)26)28-9-14(21)20-5-4-10(7-19)8-20/h2-3,10,13,22,25-26H,4-9,19H2,1H3,(H,23,24)/t10?,13-/m0/s1
InChIKeyHGVLQOXJEOGMSB-HQVZTVAUSA-N
MW412.27 g/mol
LogP-0.44
Rot. Bonds9

About 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid

3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid (PubChem CID 142514133) has the molecular formula C17H25BN2O7S and a molecular weight of 412.27 g/mol. Its IUPAC name is 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
PubChem CID142514133
Molecular FormulaC17H25BN2O7S
Molecular Weight412.27 g/mol
Exact Mass412.15
IUPAC Name3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
SMILESCOc1ccc(C[C@H](SCC(=O)N2CCC(CN)C2)B(O)O)c(O)c1C(=O)O
InChIInChI=1S/C17H25BN2O7S/c1-27-12-3-2-11(16(22)15(12)17(23)24)6-13(18(25)26)28-9-14(21)20-5-4-10(7-19)8-20/h2-3,10,13,22,25-26H,4-9,19H2,1H3,(H,23,24)/t10?,13-/m0/s1
InChIKeyHGVLQOXJEOGMSB-HQVZTVAUSA-N
XLogP-0.44
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
CID 142514095
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 124611576
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124611306
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The IUPAC name of 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid (CID 142514133) is 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid.
What is the SMILES notation for 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The canonical SMILES for 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid is COc1ccc(C[C@H](SCC(=O)N2CCC(CN)C2)B(O)O)c(O)c1C(=O)O.
What is the InChIKey of 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The InChIKey is HGVLQOXJEOGMSB-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H25BN2O7S/c1-27-12-3-2-11(16(22)15(12)17(23)24)6-13(18(25)26)28-9-14(21)20-5-4-10(7-19)8-20/h2-3,10,13,22,25-26H,4-9,19H2,1H3,(H,23,24)/t10?,13-/m0/s1.
What are the key properties of 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid has a molecular weight of 412.27 g/mol, XLogP of -0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid is sourced from PubChem (CID 142514133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).