[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C18H29BFN3O4S — CID 74765834

IUPAC[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C18H29BFN3O4S/c1-28-11-9-16(19(26)27)23-18(25)15(4-2-3-10-21)22-17(24)12-13-5-7-14(20)8-6-13/h5-8,15-16,26-27H,2-4,9-12,21H2,1H3,(H,22,24)(H,23,25)/t15-,16-/m0/s1
InChIKeyXDXBSQUBLXMAQX-HOTGVXAUSA-N
MW413.32 g/mol
LogP0.23
Rot. Bonds13

About [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765834) has the molecular formula C18H29BFN3O4S and a molecular weight of 413.32 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765834
Molecular FormulaC18H29BFN3O4S
Molecular Weight413.32 g/mol
Exact Mass413.20
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C18H29BFN3O4S/c1-28-11-9-16(19(26)27)23-18(25)15(4-2-3-10-21)22-17(24)12-13-5-7-14(20)8-6-13/h5-8,15-16,26-27H,2-4,9-12,21H2,1H3,(H,22,24)(H,23,25)/t15-,16-/m0/s1
InChIKeyXDXBSQUBLXMAQX-HOTGVXAUSA-N
XLogP0.23
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.23
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'}

Analyze [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(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-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765801
[(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-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765752
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18489431
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 19953039
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
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765834) is [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is XDXBSQUBLXMAQX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29BFN3O4S/c1-28-11-9-16(19(26)27)23-18(25)15(4-2-3-10-21)22-17(24)12-13-5-7-14(20)8-6-13/h5-8,15-16,26-27H,2-4,9-12,21H2,1H3,(H,22,24)(H,23,25)/t15-,16-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 413.32 g/mol, XLogP of 0.23, 13 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-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).