(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid

C16H25BN2O4 — CID 57331639

IUPAC(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](NCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C16H25BN2O4/c18-16(15(20)21)10-14(9-13(16)7-4-8-17(22)23)19-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,19,22-23H,4,7-11,18H2,(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyOMGMOWXPMOQVJE-DZKIICNBSA-N
MW320.20 g/mol
LogP0.59
Rot. Bonds8

About (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid

(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid (PubChem CID 57331639) has the molecular formula C16H25BN2O4 and a molecular weight of 320.20 g/mol. Its IUPAC name is (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
PubChem CID57331639
Molecular FormulaC16H25BN2O4
Molecular Weight320.20 g/mol
Exact Mass320.19
IUPAC Name(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](NCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C16H25BN2O4/c18-16(15(20)21)10-14(9-13(16)7-4-8-17(22)23)19-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,19,22-23H,4,7-11,18H2,(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyOMGMOWXPMOQVJE-DZKIICNBSA-N
XLogP0.59
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid (CID 57331639) is (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid is N[C@@]1(C(=O)O)C[C@@H](NCc2ccccc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The InChIKey is OMGMOWXPMOQVJE-DZKIICNBSA-N. The full InChI is InChI=1S/C16H25BN2O4/c18-16(15(20)21)10-14(9-13(16)7-4-8-17(22)23)19-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,19,22-23H,4,7-11,18H2,(H,20,21)/t13-,14-,16-/m0/s1.
What are the key properties of (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid has a molecular weight of 320.20 g/mol, XLogP of 0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 57331639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).