(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

C11H22BN3O5 — CID 147314553

IUPAC(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C11H22BN3O5/c1-6(13)10(16)15-8-5-14-9(11(17)18)7(8)3-2-4-12(19)20/h6-9,14,19-20H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8-,9-/m0/s1
InChIKeyCYPMCSPJGHKSDK-KZVJFYERSA-N
MW287.12 g/mol
LogP-2.26
Rot. Bonds7

About (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 147314553) has the molecular formula C11H22BN3O5 and a molecular weight of 287.12 g/mol. Its IUPAC name is (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID147314553
Molecular FormulaC11H22BN3O5
Molecular Weight287.12 g/mol
Exact Mass287.17
IUPAC Name(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C11H22BN3O5/c1-6(13)10(16)15-8-5-14-9(11(17)18)7(8)3-2-4-12(19)20/h6-9,14,19-20H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8-,9-/m0/s1
InChIKeyCYPMCSPJGHKSDK-KZVJFYERSA-N
XLogP-2.26
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.12
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
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 (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 147314553) is (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CYPMCSPJGHKSDK-KZVJFYERSA-N. The full InChI is InChI=1S/C11H22BN3O5/c1-6(13)10(16)15-8-5-14-9(11(17)18)7(8)3-2-4-12(19)20/h6-9,14,19-20H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8-,9-/m0/s1.
What are the key properties of (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 287.12 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 147314553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).