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

C16H23BN2O7S — CID 142514095

IUPAC3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
SMILESCOc1ccc(C[C@H](SCC(=O)N2CC[C@H](N)C2)B(O)O)c(O)c1C(=O)O
InChIInChI=1S/C16H23BN2O7S/c1-26-11-3-2-9(15(21)14(11)16(22)23)6-12(17(24)25)27-8-13(20)19-5-4-10(18)7-19/h2-3,10,12,21,24-25H,4-8,18H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyKAXOVVHGPAYVRF-JQWIXIFHSA-N
MW398.25 g/mol
LogP-0.69
Rot. Bonds8

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

3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid (PubChem CID 142514095) has the molecular formula C16H23BN2O7S and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
PubChem CID142514095
Molecular FormulaC16H23BN2O7S
Molecular Weight398.25 g/mol
Exact Mass398.13
IUPAC Name3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
SMILESCOc1ccc(C[C@H](SCC(=O)N2CC[C@H](N)C2)B(O)O)c(O)c1C(=O)O
InChIInChI=1S/C16H23BN2O7S/c1-26-11-3-2-9(15(21)14(11)16(22)23)6-12(17(24)25)27-8-13(20)19-5-4-10(18)7-19/h2-3,10,12,21,24-25H,4-8,18H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyKAXOVVHGPAYVRF-JQWIXIFHSA-N
XLogP-0.69
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 5-0.69
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-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid
CID 142514133
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
CID 124686069
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 119934244
1-(3-aminopiperidin-1-yl)-2-(2,6-dimethoxyphenyl)ethanone;hydrochloride
CID 119380108
1-(3-aminopyrrolidin-1-yl)-2-cyclopropylsulfanylethanone
CID 84669604

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The IUPAC name of 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid (CID 142514095) is 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid.
What is the SMILES notation for 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The canonical SMILES for 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid is COc1ccc(C[C@H](SCC(=O)N2CC[C@H](N)C2)B(O)O)c(O)c1C(=O)O.
What is the InChIKey of 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
The InChIKey is KAXOVVHGPAYVRF-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H23BN2O7S/c1-26-11-3-2-9(15(21)14(11)16(22)23)6-12(17(24)25)27-8-13(20)19-5-4-10(18)7-19/h2-3,10,12,21,24-25H,4-8,18H2,1H3,(H,22,23)/t10-,12-/m0/s1.
What are the key properties of 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid?
3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid has a molecular weight of 398.25 g/mol, XLogP of -0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanyl-2-boronoethyl]-2-hydroxy-6-methoxybenzoic acid is sourced from PubChem (CID 142514095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).