(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid

C7H15BN2O5 — CID 25132159

IUPAC(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)O)B(O)O
InChIInChI=1S/C7H15BN2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5,14-15H,2-3,9H2,1H3,(H,10,13)(H,11,12)/t4-,5-/m0/s1
InChIKeyQZQMHVURPDKZHO-WHFBIAKZSA-N
MW218.02 g/mol
LogP-2.30
Rot. Bonds6

About (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid (PubChem CID 25132159) has the molecular formula C7H15BN2O5 and a molecular weight of 218.02 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid
PubChem CID25132159
Molecular FormulaC7H15BN2O5
Molecular Weight218.02 g/mol
Exact Mass218.11
IUPAC Name(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)O)B(O)O
InChIInChI=1S/C7H15BN2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5,14-15H,2-3,9H2,1H3,(H,10,13)(H,11,12)/t4-,5-/m0/s1
InChIKeyQZQMHVURPDKZHO-WHFBIAKZSA-N
XLogP-2.30
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid (CID 25132159) is (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@@H](N)CCC(=O)O)B(O)O.
What is the InChIKey of (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid?
The InChIKey is QZQMHVURPDKZHO-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H15BN2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5,14-15H,2-3,9H2,1H3,(H,10,13)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid has a molecular weight of 218.02 g/mol, XLogP of -2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(1R)-1-boronoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25132159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).