[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid

C14H24BN3O3 — CID 74765795

IUPAC[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C14H24BN3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20-21H,4-5,8-10,16-17H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyPFNBOUOUTLDKRC-STQMWFEESA-N
MW293.18 g/mol
LogP-0.82
Rot. Bonds9

About [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 74765795) has the molecular formula C14H24BN3O3 and a molecular weight of 293.18 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID74765795
Molecular FormulaC14H24BN3O3
Molecular Weight293.18 g/mol
Exact Mass293.19
IUPAC Name[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C14H24BN3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20-21H,4-5,8-10,16-17H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyPFNBOUOUTLDKRC-STQMWFEESA-N
XLogP-0.82
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18222556

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid (CID 74765795) is [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid is NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is PFNBOUOUTLDKRC-STQMWFEESA-N. The full InChI is InChI=1S/C14H24BN3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20-21H,4-5,8-10,16-17H2,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 293.18 g/mol, XLogP of -0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 74765795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).