[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride

C16H27BCl2F3N3O4 — CID 71666534

IUPAC[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)NC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B(O)O
InChIInChI=1S/C16H25BF3N3O4.2ClH/c18-16(19,20)27-13-6-4-11(5-7-13)9-12(17(25)26)10-23-15(24)14(22)3-1-2-8-21;;/h4-7,12,14,25-26H,1-3,8-10,21-22H2,(H,23,24);2*1H/t12-,14+;;/m1../s1
InChIKeyJVLFBUUYBYHARC-DAIKJZOUSA-N
MW464.12 g/mol
LogP1.39
Rot. Bonds11

About [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride

[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride (PubChem CID 71666534) has the molecular formula C16H27BCl2F3N3O4 and a molecular weight of 464.12 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride
PubChem CID71666534
Molecular FormulaC16H27BCl2F3N3O4
Molecular Weight464.12 g/mol
Exact Mass463.14
IUPAC Name[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)NC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B(O)O
InChIInChI=1S/C16H25BF3N3O4.2ClH/c18-16(19,20)27-13-6-4-11(5-7-13)9-12(17(25)26)10-23-15(24)14(22)3-1-2-8-21;;/h4-7,12,14,25-26H,1-3,8-10,21-22H2,(H,23,24);2*1H/t12-,14+;;/m1../s1
InChIKeyJVLFBUUYBYHARC-DAIKJZOUSA-N
XLogP1.39
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.12
LogP ≤ 51.39
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

[(2R)-1-[[(2R)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid
CID 71563107
[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride
CID 86576348
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
2,6-diamino-N-[4-[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]hexanamide;dihydrochloride
CID 170158240
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
CID 122440664
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride?
The IUPAC name of [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride (CID 71666534) is [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride.
What is the SMILES notation for [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride?
The canonical SMILES for [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride is Cl.Cl.NCCCC[C@H](N)C(=O)NC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B(O)O.
What is the InChIKey of [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride?
The InChIKey is JVLFBUUYBYHARC-DAIKJZOUSA-N. The full InChI is InChI=1S/C16H25BF3N3O4.2ClH/c18-16(19,20)27-13-6-4-11(5-7-13)9-12(17(25)26)10-23-15(24)14(22)3-1-2-8-21;;/h4-7,12,14,25-26H,1-3,8-10,21-22H2,(H,23,24);2*1H/t12-,14+;;/m1../s1.
What are the key properties of [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride?
[(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride has a molecular weight of 464.12 g/mol, XLogP of 1.39, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]boronic acid;dihydrochloride is sourced from PubChem (CID 71666534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).