4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid

C16H32BN3O5 — CID 175868953

IUPAC4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)NC1CCNC(CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C16H32BN3O5/c1-11(2)9-13(18)14(21)20-12-5-8-19-16(10-12,15(22)23)6-3-4-7-17(24)25/h11-13,19,24-25H,3-10,18H2,1-2H3,(H,20,21)(H,22,23)/t12?,13-,16?/m0/s1
InChIKeyWURKOUVKKRCCNK-UYJPIKCFSA-N
MW357.26 g/mol
LogP-0.31
Rot. Bonds10

About 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid (PubChem CID 175868953) has the molecular formula C16H32BN3O5 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
PubChem CID175868953
Molecular FormulaC16H32BN3O5
Molecular Weight357.26 g/mol
Exact Mass357.24
IUPAC Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)NC1CCNC(CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C16H32BN3O5/c1-11(2)9-13(18)14(21)20-12-5-8-19-16(10-12,15(22)23)6-3-4-7-17(24)25/h11-13,19,24-25H,3-10,18H2,1-2H3,(H,20,21)(H,22,23)/t12?,13-,16?/m0/s1
InChIKeyWURKOUVKKRCCNK-UYJPIKCFSA-N
XLogP-0.31
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 153335136
(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 148829687
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 66832567
trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
(2R)-2-amino-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pentanamide
CID 104903249
(2S)-2-amino-4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pentanamide
CID 61247695
2-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 112639937
3-[(2-amino-4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 55147492
2-amino-4-methyl-N-(oxan-4-yl)pentanamide
CID 43610149
cis-(1R,3S)-3-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173473

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid (CID 175868953) is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid is CC(C)C[C@H](N)C(=O)NC1CCNC(CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
The InChIKey is WURKOUVKKRCCNK-UYJPIKCFSA-N. The full InChI is InChI=1S/C16H32BN3O5/c1-11(2)9-13(18)14(21)20-12-5-8-19-16(10-12,15(22)23)6-3-4-7-17(24)25/h11-13,19,24-25H,3-10,18H2,1-2H3,(H,20,21)(H,22,23)/t12?,13-,16?/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid?
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid has a molecular weight of 357.26 g/mol, XLogP of -0.31, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 175868953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).