[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid

C8H16BN3O5 — CID 87891784

IUPAC[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid
SMILESCCNC(=O)N[C@@H](CCC(N)=O)C(=O)B(O)O
InChIInChI=1S/C8H16BN3O5/c1-2-11-8(15)12-5(3-4-6(10)13)7(14)9(16)17/h5,16-17H,2-4H2,1H3,(H2,10,13)(H2,11,12,15)/t5-/m0/s1
InChIKeyYGSQPIZXWDQMAV-YFKPBYRVSA-N
MW245.04 g/mol
LogP-2.48
Rot. Bonds7

About [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid

[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid (PubChem CID 87891784) has the molecular formula C8H16BN3O5 and a molecular weight of 245.04 g/mol. Its IUPAC name is [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid.

Molecular Properties

Compound Name[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid
PubChem CID87891784
Molecular FormulaC8H16BN3O5
Molecular Weight245.04 g/mol
Exact Mass245.12
IUPAC Name[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid
SMILESCCNC(=O)N[C@@H](CCC(N)=O)C(=O)B(O)O
InChIInChI=1S/C8H16BN3O5/c1-2-11-8(15)12-5(3-4-6(10)13)7(14)9(16)17/h5,16-17H,2-4H2,1H3,(H2,10,13)(H2,11,12,15)/t5-/m0/s1
InChIKeyYGSQPIZXWDQMAV-YFKPBYRVSA-N
XLogP-2.48
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
CID 114248323
(2S)-5-amino-2-(2,2-dimethylpropylcarbamoylamino)-5-oxopentanoic acid
CID 61209238
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 114618020
(2S)-5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 104940138
5-amino-5-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]pentanoic acid
CID 103995632
(2R)-5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 114006135
5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 103995818
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid?
The IUPAC name of [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid (CID 87891784) is [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid.
What is the SMILES notation for [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid?
The canonical SMILES for [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid is CCNC(=O)N[C@@H](CCC(N)=O)C(=O)B(O)O.
What is the InChIKey of [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid?
The InChIKey is YGSQPIZXWDQMAV-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H16BN3O5/c1-2-11-8(15)12-5(3-4-6(10)13)7(14)9(16)17/h5,16-17H,2-4H2,1H3,(H2,10,13)(H2,11,12,15)/t5-/m0/s1.
What are the key properties of [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid?
[(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid has a molecular weight of 245.04 g/mol, XLogP of -2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-(ethylcarbamoylamino)-5-oxopentanoyl]boronic acid is sourced from PubChem (CID 87891784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).