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

C13H26BN3O5 — CID 149417329

IUPAC(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C13H26BN3O5/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21)22/h7-11,16,21-22H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t8-,9+,10+,11+/m1/s1
InChIKeyYSLBIQIMRUSEHO-RCWTZXSCSA-N
MW315.18 g/mol
LogP-1.62
Rot. Bonds8

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

(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 149417329) has the molecular formula C13H26BN3O5 and a molecular weight of 315.18 g/mol. Its IUPAC name is (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID149417329
Molecular FormulaC13H26BN3O5
Molecular Weight315.18 g/mol
Exact Mass315.20
IUPAC Name(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C13H26BN3O5/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21)22/h7-11,16,21-22H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t8-,9+,10+,11+/m1/s1
InChIKeyYSLBIQIMRUSEHO-RCWTZXSCSA-N
XLogP-1.62
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.18
LogP ≤ 5-1.62
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-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 149417329) is (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is CC(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-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YSLBIQIMRUSEHO-RCWTZXSCSA-N. The full InChI is InChI=1S/C13H26BN3O5/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21)22/h7-11,16,21-22H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/t8-,9+,10+,11+/m1/s1.
What are the key properties of (2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of -1.62, 8 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-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 149417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).