[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride

C15H26BClFN3O3 — CID 86576348

IUPAC[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride
SMILESNCCCC[C@H]([NH3+])C(=O)NCC(Cc1ccc(F)cc1)B(O)O.[Cl-]
InChIInChI=1S/C15H25BFN3O3.ClH/c17-13-6-4-11(5-7-13)9-12(16(22)23)10-20-15(21)14(19)3-1-2-8-18;/h4-7,12,14,22-23H,1-3,8-10,18-19H2,(H,20,21);1H/t12?,14-;/m0./s1
InChIKeyWDFACSQHIRKEPA-KQYRMMKASA-N
MW361.65 g/mol
LogP-3.93
Rot. Bonds10

About [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride

[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride (PubChem CID 86576348) has the molecular formula C15H26BClFN3O3 and a molecular weight of 361.65 g/mol. Its IUPAC name is [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride
PubChem CID86576348
Molecular FormulaC15H26BClFN3O3
Molecular Weight361.65 g/mol
Exact Mass361.17
IUPAC Name[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride
SMILESNCCCC[C@H]([NH3+])C(=O)NCC(Cc1ccc(F)cc1)B(O)O.[Cl-]
InChIInChI=1S/C15H25BFN3O3.ClH/c17-13-6-4-11(5-7-13)9-12(16(22)23)10-20-15(21)14(19)3-1-2-8-18;/h4-7,12,14,22-23H,1-3,8-10,18-19H2,(H,20,21);1H/t12?,14-;/m0./s1
InChIKeyWDFACSQHIRKEPA-KQYRMMKASA-N
XLogP-3.93
TPSA123.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 5-3.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

[(2R)-1-[[(2R)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid
CID 71563107
[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride
CID 71666534
[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid
CID 71563105
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
CID 86576323
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
3-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propanamide
CID 48846361
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
4-amino-N-[(4-fluorophenyl)methyl]-2-hydroxybutanamide
CID 82679395
[1-amino-2-(4-fluorophenyl)ethyl]boronic acid
CID 129319389
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride?
The IUPAC name of [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride (CID 86576348) is [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride is NCCCC[C@H]([NH3+])C(=O)NCC(Cc1ccc(F)cc1)B(O)O.[Cl-].
What is the InChIKey of [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride?
The InChIKey is WDFACSQHIRKEPA-KQYRMMKASA-N. The full InChI is InChI=1S/C15H25BFN3O3.ClH/c17-13-6-4-11(5-7-13)9-12(16(22)23)10-20-15(21)14(19)3-1-2-8-18;/h4-7,12,14,22-23H,1-3,8-10,18-19H2,(H,20,21);1H/t12?,14-;/m0./s1.
What are the key properties of [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride?
[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride has a molecular weight of 361.65 g/mol, XLogP of -3.93, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride is sourced from PubChem (CID 86576348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).