(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride

C20H34BCl2N3O6 — CID 164549440

IUPAC(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](COCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C20H32BN3O6.2ClH/c22-17(13-30-12-15-4-2-1-3-5-15)18(25)24-11-16-7-6-14(8-9-21(28)29)10-20(16,23)19(26)27;;/h1-5,14,16-17,28-29H,6-13,22-23H2,(H,24,25)(H,26,27);2*1H/t14-,16-,17-,20+;;/m0../s1
InChIKeyPGLSDVRMDWJFHU-PMZZRVEFSA-N
MW494.23 g/mol
LogP0.55
Rot. Bonds11

About (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 164549440) has the molecular formula C20H34BCl2N3O6 and a molecular weight of 494.23 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID164549440
Molecular FormulaC20H34BCl2N3O6
Molecular Weight494.23 g/mol
Exact Mass493.19
IUPAC Name(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](COCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C20H32BN3O6.2ClH/c22-17(13-30-12-15-4-2-1-3-5-15)18(25)24-11-16-7-6-14(8-9-21(28)29)10-20(16,23)19(26)27;;/h1-5,14,16-17,28-29H,6-13,22-23H2,(H,24,25)(H,26,27);2*1H/t14-,16-,17-,20+;;/m0../s1
InChIKeyPGLSDVRMDWJFHU-PMZZRVEFSA-N
XLogP0.55
TPSA168.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.23
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549421
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549543
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
CID 165036434
(2S)-2-amino-3-phenylmethoxy-N-propylpropanamide
CID 131854794
2-amino-N-[(4-hydroxycyclohexyl)methyl]-4-phenylbutanamide
CID 106135501
(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
CID 71760913
2-amino-N-(2-oxopropyl)-3-phenylmethoxypropanamide
CID 143126670
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
3-amino-4-phenylmethoxybutan-2-one
CID 3355727

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride (CID 164549440) is (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.N[C@@H](COCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.
What is the InChIKey of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is PGLSDVRMDWJFHU-PMZZRVEFSA-N. The full InChI is InChI=1S/C20H32BN3O6.2ClH/c22-17(13-30-12-15-4-2-1-3-5-15)18(25)24-11-16-7-6-14(8-9-21(28)29)10-20(16,23)19(26)27;;/h1-5,14,16-17,28-29H,6-13,22-23H2,(H,24,25)(H,26,27);2*1H/t14-,16-,17-,20+;;/m0../s1.
What are the key properties of (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 494.23 g/mol, XLogP of 0.55, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 164549440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).