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

C14H28BN3O5 — CID 147944218

IUPAC(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C14H28BN3O5/c1-14(2,3)11(16)12(19)18-9-7-17-10(13(20)21)8(9)5-4-6-15(22)23/h8-11,17,22-23H,4-7,16H2,1-3H3,(H,18,19)(H,20,21)/t8-,9+,10+,11-/m1/s1
InChIKeyIMIQJHHIHJHTTL-VPOLOUISSA-N
MW329.21 g/mol
LogP-1.23
Rot. Bonds7

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

(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 147944218) has the molecular formula C14H28BN3O5 and a molecular weight of 329.21 g/mol. Its IUPAC name is (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID147944218
Molecular FormulaC14H28BN3O5
Molecular Weight329.21 g/mol
Exact Mass329.21
IUPAC Name(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C14H28BN3O5/c1-14(2,3)11(16)12(19)18-9-7-17-10(13(20)21)8(9)5-4-6-15(22)23/h8-11,17,22-23H,4-7,16H2,1-3H3,(H,18,19)(H,20,21)/t8-,9+,10+,11-/m1/s1
InChIKeyIMIQJHHIHJHTTL-VPOLOUISSA-N
XLogP-1.23
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.21
LogP ≤ 5-1.23
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-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 147944218) is (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is CC(C)(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-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IMIQJHHIHJHTTL-VPOLOUISSA-N. The full InChI is InChI=1S/C14H28BN3O5/c1-14(2,3)11(16)12(19)18-9-7-17-10(13(20)21)8(9)5-4-6-15(22)23/h8-11,17,22-23H,4-7,16H2,1-3H3,(H,18,19)(H,20,21)/t8-,9+,10+,11-/m1/s1.
What are the key properties of (2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of -1.23, 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-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 147944218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).