[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid

C30H39BN4O8S — CID 20676067

IUPAC[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
SMILESCC(C)C[C@H](N)B(O)O.C[C@H](N)C(=O)O.O=C(O)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H18N2O4S.C5H14BNO2.C3H7NO2/c25-22(26)19(14-17-9-3-7-15-6-1-2-11-18(15)17)24-29(27,28)20-12-4-8-16-10-5-13-23-21(16)20;1-4(2)3-5(7)6(8)9;1-2(4)3(5)6/h1-13,19,24H,14H2,(H,25,26);4-5,8-9H,3,7H2,1-2H3;2H,4H2,1H3,(H,5,6)/t19-;5-;2-/m000/s1
InChIKeyVOYRSYLDINBAPT-KHBNAYQVSA-N
MW626.54 g/mol
LogP2.15
Rot. Bonds10

About [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid

[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid (PubChem CID 20676067) has the molecular formula C30H39BN4O8S and a molecular weight of 626.54 g/mol. Its IUPAC name is [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
PubChem CID20676067
Molecular FormulaC30H39BN4O8S
Molecular Weight626.54 g/mol
Exact Mass626.26
IUPAC Name[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
SMILESCC(C)C[C@H](N)B(O)O.C[C@H](N)C(=O)O.O=C(O)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H18N2O4S.C5H14BNO2.C3H7NO2/c25-22(26)19(14-17-9-3-7-15-6-1-2-11-18(15)17)24-29(27,28)20-12-4-8-16-10-5-13-23-21(16)20;1-4(2)3-5(7)6(8)9;1-2(4)3(5)6/h1-13,19,24H,14H2,(H,25,26);4-5,8-9H,3,7H2,1-2H3;2H,4H2,1H3,(H,5,6)/t19-;5-;2-/m000/s1
InChIKeyVOYRSYLDINBAPT-KHBNAYQVSA-N
XLogP2.15
TPSA226.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 52.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-amino-3-methylbutyl]boronic acid;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoate
CID 20627501
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
(2S)-2-amino-4-methyl-N-quinolin-8-ylsulfonylpentanamide
CID 122490796
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047
methyl (2R)-2-phenyl-2-(quinolin-8-ylsulfonylamino)acetate
CID 74225728
(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
CID 142241340
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The IUPAC name of [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid (CID 20676067) is [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid.
What is the SMILES notation for [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The canonical SMILES for [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid is CC(C)C[C@H](N)B(O)O.C[C@H](N)C(=O)O.O=C(O)[C@H](Cc1cccc2ccccc12)NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The InChIKey is VOYRSYLDINBAPT-KHBNAYQVSA-N. The full InChI is InChI=1S/C22H18N2O4S.C5H14BNO2.C3H7NO2/c25-22(26)19(14-17-9-3-7-15-6-1-2-11-18(15)17)24-29(27,28)20-12-4-8-16-10-5-13-23-21(16)20;1-4(2)3-5(7)6(8)9;1-2(4)3(5)6/h1-13,19,24H,14H2,(H,25,26);4-5,8-9H,3,7H2,1-2H3;2H,4H2,1H3,(H,5,6)/t19-;5-;2-/m000/s1.
What are the key properties of [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid?
[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid has a molecular weight of 626.54 g/mol, XLogP of 2.15, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 20676067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).