(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C16H26BN3O4 — CID 155521802

IUPAC(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H26BN3O4/c18-14(12-5-2-1-3-6-12)10-20-9-13(7-4-8-17(23)24)16(19,11-20)15(21)22/h1-3,5-6,13-14,23-24H,4,7-11,18-19H2,(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyQTVZUHNNXKFZTE-LZWOXQAQSA-N
MW335.21 g/mol
LogP-0.35
Rot. Bonds8

About (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155521802) has the molecular formula C16H26BN3O4 and a molecular weight of 335.21 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155521802
Molecular FormulaC16H26BN3O4
Molecular Weight335.21 g/mol
Exact Mass335.20
IUPAC Name(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H26BN3O4/c18-14(12-5-2-1-3-6-12)10-20-9-13(7-4-8-17(23)24)16(19,11-20)15(21)22/h1-3,5-6,13-14,23-24H,4,7-11,18-19H2,(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyQTVZUHNNXKFZTE-LZWOXQAQSA-N
XLogP-0.35
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-0.35
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 (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155521802) is (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QTVZUHNNXKFZTE-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H26BN3O4/c18-14(12-5-2-1-3-6-12)10-20-9-13(7-4-8-17(23)24)16(19,11-20)15(21)22/h1-3,5-6,13-14,23-24H,4,7-11,18-19H2,(H,21,22)/t13-,14+,16-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.21 g/mol, XLogP of -0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2S)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155521802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).