4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid

C16H34BN3O5 — CID 154674949

IUPAC4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid
SMILESCC(C)(C)C(N)C(=O)NC1CCNC(C(=O)O)C1.CCCCB(O)O
InChIInChI=1S/C12H23N3O3.C4H11BO2/c1-12(2,3)9(13)10(16)15-7-4-5-14-8(6-7)11(17)18;1-2-3-4-5(6)7/h7-9,14H,4-6,13H2,1-3H3,(H,15,16)(H,17,18);6-7H,2-4H2,1H3
InChIKeyXJUNXHWGOPBIQO-UHFFFAOYSA-N
MW359.28 g/mol
LogP-0.06
Rot. Bonds6

About 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid

4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid (PubChem CID 154674949) has the molecular formula C16H34BN3O5 and a molecular weight of 359.28 g/mol. Its IUPAC name is 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid.

Molecular Properties

Compound Name4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid
PubChem CID154674949
Molecular FormulaC16H34BN3O5
Molecular Weight359.28 g/mol
Exact Mass359.26
IUPAC Name4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid
SMILESCC(C)(C)C(N)C(=O)NC1CCNC(C(=O)O)C1.CCCCB(O)O
InChIInChI=1S/C12H23N3O3.C4H11BO2/c1-12(2,3)9(13)10(16)15-7-4-5-14-8(6-7)11(17)18;1-2-3-4-5(6)7/h7-9,14H,4-6,13H2,1-3H3,(H,15,16)(H,17,18);6-7H,2-4H2,1H3
InChIKeyXJUNXHWGOPBIQO-UHFFFAOYSA-N
XLogP-0.06
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid
CID 156735679
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
(2S)-2-amino-N-cyclopropyl-3,3-dimethylbutanamide;hydrochloride
CID 66951838
(2R)-2-amino-3,3-dimethyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]butanamide
CID 103928588
(2S)-2-amino-3,3-dimethyl-N-(4-methylcyclohexyl)butanamide;hydrochloride
CID 119779394
4-(2-cyclopropylethyl)piperidine-2-carboxylic acid
CID 18446255
2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3,3-dimethylbutanamide
CID 77045509
(2S)-2-amino-3,3-dimethyl-N-(2-propylcyclopropyl)butanamide
CID 103812752
(2R)-2-amino-N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide
CID 112753369
(2R)-2-amino-N-(2-methylpiperidin-4-yl)butanamide;hydrochloride
CID 131207144
(2S)-2-amino-3,3-dimethyl-N-(thian-4-yl)butanamide
CID 103810218
(2S)-2-amino-3,3-dimethyl-N-(4-propan-2-ylcyclohexyl)butanamide
CID 119812015

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid?
The IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid (CID 154674949) is 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid.
What is the SMILES notation for 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid?
The canonical SMILES for 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid is CC(C)(C)C(N)C(=O)NC1CCNC(C(=O)O)C1.CCCCB(O)O.
What is the InChIKey of 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid?
The InChIKey is XJUNXHWGOPBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3.C4H11BO2/c1-12(2,3)9(13)10(16)15-7-4-5-14-8(6-7)11(17)18;1-2-3-4-5(6)7/h7-9,14H,4-6,13H2,1-3H3,(H,15,16)(H,17,18);6-7H,2-4H2,1H3.
What are the key properties of 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid?
4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid has a molecular weight of 359.28 g/mol, XLogP of -0.06, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid is sourced from PubChem (CID 154674949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).