[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C17H28BN3O4S — CID 74765812

IUPAC[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C17H28BN3O4S/c1-26-12-10-15(18(24)25)21-17(23)14(9-5-6-11-19)20-16(22)13-7-3-2-4-8-13/h2-4,7-8,14-15,24-25H,5-6,9-12,19H2,1H3,(H,20,22)(H,21,23)/t14-,15-/m0/s1
InChIKeyWEDRWRJEEZVIIU-GJZGRUSLSA-N
MW381.31 g/mol
LogP0.16
Rot. Bonds12

About [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765812) has the molecular formula C17H28BN3O4S and a molecular weight of 381.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765812
Molecular FormulaC17H28BN3O4S
Molecular Weight381.31 g/mol
Exact Mass381.19
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C17H28BN3O4S/c1-26-12-10-15(18(24)25)21-17(23)14(9-5-6-11-19)20-16(22)13-7-3-2-4-8-13/h2-4,7-8,14-15,24-25H,5-6,9-12,19H2,1H3,(H,20,22)(H,21,23)/t14-,15-/m0/s1
InChIKeyWEDRWRJEEZVIIU-GJZGRUSLSA-N
XLogP0.16
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765752
[(1R)-1-[[(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765791
[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765746
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765801
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765812) is [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is WEDRWRJEEZVIIU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28BN3O4S/c1-26-12-10-15(18(24)25)21-17(23)14(9-5-6-11-19)20-16(22)13-7-3-2-4-8-13/h2-4,7-8,14-15,24-25H,5-6,9-12,19H2,1H3,(H,20,22)(H,21,23)/t14-,15-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 381.31 g/mol, XLogP of 0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).