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

C17H28BN3O4 — CID 139035066

IUPAC(3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyYNYVUJLGINQWRB-ZOBUZTSGSA-N
MW349.24 g/mol
LogP-0.48
Rot. Bonds9

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

(3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 139035066) has the molecular formula C17H28BN3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID139035066
Molecular FormulaC17H28BN3O4
Molecular Weight349.24 g/mol
Exact Mass349.22
IUPAC Name(3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyYNYVUJLGINQWRB-ZOBUZTSGSA-N
XLogP-0.48
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 5-0.48
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-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 139035066) is (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YNYVUJLGINQWRB-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15-,17-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2S)-2-amino-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.24 g/mol, XLogP of -0.48, 9 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-3-phenylpropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139035066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).