(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

C9H17BN2O6 — CID 70682267

IUPAC(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13,17-18H,1-4,11H2,(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyZXZUNWVRSSPWJV-VQVTYTSYSA-N
MW260.05 g/mol
LogP-2.85
Rot. Bonds5

About (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 70682267) has the molecular formula C9H17BN2O6 and a molecular weight of 260.05 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID70682267
Molecular FormulaC9H17BN2O6
Molecular Weight260.05 g/mol
Exact Mass260.12
IUPAC Name(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13,17-18H,1-4,11H2,(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyZXZUNWVRSSPWJV-VQVTYTSYSA-N
XLogP-2.85
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid (CID 70682267) is (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O.
What is the InChIKey of (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is ZXZUNWVRSSPWJV-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H17BN2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13,17-18H,1-4,11H2,(H,14,15)/t5-,6+,7+/m1/s1.
What are the key properties of (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 260.05 g/mol, XLogP of -2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 70682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).