(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid

C9H17BN2O5 — CID 11673176

IUPAC(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1
InChIKeyDMTPQYQQHYOTQM-BQBZGAKWSA-N
MW244.06 g/mol
LogP-1.82
Rot. Bonds5

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

(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 11673176) has the molecular formula C9H17BN2O5 and a molecular weight of 244.06 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID11673176
Molecular FormulaC9H17BN2O5
Molecular Weight244.06 g/mol
Exact Mass244.12
IUPAC Name(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1
InChIKeyDMTPQYQQHYOTQM-BQBZGAKWSA-N
XLogP-1.82
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Glu-Pro
CID 11218768
Glycyl-prolyl-glutamic acid
CID 3080768
Gln-Pro
CID 11736661
Ala-Pro-Glu
CID 44408970
Pro-Gln
CID 7408110
gamma-Glutamylproline
CID 9856242
(2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 9922398
Glu-boroAla
CID 25132159
Glu-boroSar
CID 74765689
(D)-Ala-Pro-Glu
CID 11370470
(2S)-1-[(2S)-2-[(3-amino-1-carboxypropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44316829
(4S)-4-amino-5-[(2R,4R)-2-borono-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
CID 70682267

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid (CID 11673176) is (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is DMTPQYQQHYOTQM-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 244.06 g/mol, XLogP of -1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2R)-2-boronopyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11673176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).