(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid

C13H28BN3O5 — CID 156735679

IUPAC(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid
SMILESCCCCB(O)O.C[C@H](N)C(=O)N[C@H]1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17N3O3.C4H11BO2/c1-5(10)8(13)12-6-2-3-11-7(4-6)9(14)15;1-2-3-4-5(6)7/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,14,15);6-7H,2-4H2,1H3/t5-,6-,7+;/m0./s1
InChIKeyCYSXMIBOBBCHFV-LBZPYWGZSA-N
MW317.20 g/mol
LogP-1.09
Rot. Bonds6

About (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid

(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid (PubChem CID 156735679) has the molecular formula C13H28BN3O5 and a molecular weight of 317.20 g/mol. Its IUPAC name is (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid
PubChem CID156735679
Molecular FormulaC13H28BN3O5
Molecular Weight317.20 g/mol
Exact Mass317.21
IUPAC Name(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid
SMILESCCCCB(O)O.C[C@H](N)C(=O)N[C@H]1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17N3O3.C4H11BO2/c1-5(10)8(13)12-6-2-3-11-7(4-6)9(14)15;1-2-3-4-5(6)7/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,14,15);6-7H,2-4H2,1H3/t5-,6-,7+;/m0./s1
InChIKeyCYSXMIBOBBCHFV-LBZPYWGZSA-N
XLogP-1.09
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-3,3-dimethylbutanoyl)amino]piperidine-2-carboxylic acid;butylboronic acid
CID 154674949
3-(2-aminopropanoylamino)cyclopentane-1-carboxylic acid
CID 66033141
(2R)-2-amino-N-(2-methylpiperidin-4-yl)butanamide;hydrochloride
CID 131207144
4-(3-methylbutyl)piperidine-2-carboxylic acid
CID 82397672
4-(2-cyclopropylethyl)piperidine-2-carboxylic acid
CID 18446255
(2R,4S)-4-(2-methylpropyl)piperidine-2-carboxylic acid
CID 139957952
2-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)propanamide
CID 78999327
CID 67175874
CID 67175874
N-(2-methylpiperidin-4-yl)hexanamide
CID 106995560

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid?
The IUPAC name of (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid (CID 156735679) is (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid.
What is the SMILES notation for (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid?
The canonical SMILES for (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid is CCCCB(O)O.C[C@H](N)C(=O)N[C@H]1CCN[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid?
The InChIKey is CYSXMIBOBBCHFV-LBZPYWGZSA-N. The full InChI is InChI=1S/C9H17N3O3.C4H11BO2/c1-5(10)8(13)12-6-2-3-11-7(4-6)9(14)15;1-2-3-4-5(6)7/h5-7,11H,2-4,10H2,1H3,(H,12,13)(H,14,15);6-7H,2-4H2,1H3/t5-,6-,7+;/m0./s1.
What are the key properties of (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid?
(2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid has a molecular weight of 317.20 g/mol, XLogP of -1.09, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[(2S)-2-aminopropanoyl]amino]piperidine-2-carboxylic acid;butylboronic acid is sourced from PubChem (CID 156735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).