trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid

C17H33BN2O5 — CID 164994753

IUPACtrans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C17H33BN2O5/c1-16(2,3)13(19)14(21)20-12-7-6-9-17(11-12,15(22)23)8-4-5-10-18(24)25/h12-13,24-25H,4-11,19H2,1-3H3,(H,20,21)(H,22,23)/t12-,13+,17+/m0/s1
InChIKeyJDBKSVKGJYMSPT-OGHNNQOOSA-N
MW356.27 g/mol
LogP1.13
Rot. Bonds8

About trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid

trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid (PubChem CID 164994753) has the molecular formula C17H33BN2O5 and a molecular weight of 356.27 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
PubChem CID164994753
Molecular FormulaC17H33BN2O5
Molecular Weight356.27 g/mol
Exact Mass356.25
IUPAC Nametrans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C17H33BN2O5/c1-16(2,3)13(19)14(21)20-12-7-6-9-17(11-12,15(22)23)8-4-5-10-18(24)25/h12-13,24-25H,4-11,19H2,1-3H3,(H,20,21)(H,22,23)/t12-,13+,17+/m0/s1
InChIKeyJDBKSVKGJYMSPT-OGHNNQOOSA-N
XLogP1.13
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 51.13
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

trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164949494
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid
CID 154674949
trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 167649309
(2S)-2-amino-N-cyclopropyl-3,3-dimethylbutanamide;hydrochloride
CID 66951838
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 148829687
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 103930463
1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383
(2S)-2-amino-N-(2,2-dimethyloxan-4-yl)-3,3-dimethylbutanamide
CID 83033449
2-amino-N-(2,2-diethyloxan-4-yl)-3,3-dimethylbutanamide
CID 112555896
1-[(2-amino-3,3-dimethylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 76897664

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid (CID 164994753) is trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid is CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The InChIKey is JDBKSVKGJYMSPT-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H33BN2O5/c1-16(2,3)13(19)14(21)20-12-7-6-9-17(11-12,15(22)23)8-4-5-10-18(24)25/h12-13,24-25H,4-11,19H2,1-3H3,(H,20,21)(H,22,23)/t12-,13+,17+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid has a molecular weight of 356.27 g/mol, XLogP of 1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164994753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).