(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid

C10H22BN3O5 — CID 155589026

IUPAC(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid
SMILESC[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C10H22BN3O5/c1-6(12)9(15)14-5-7(8(13)10(16)17)3-2-4-11(18)19/h6-8,18-19H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6-,7-,8-/m0/s1
InChIKeyLTUVYRTYUKXGCY-FXQIFTODSA-N
MW275.11 g/mol
LogP-2.27
Rot. Bonds9

About (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid

(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid (PubChem CID 155589026) has the molecular formula C10H22BN3O5 and a molecular weight of 275.11 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid
PubChem CID155589026
Molecular FormulaC10H22BN3O5
Molecular Weight275.11 g/mol
Exact Mass275.17
IUPAC Name(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid
SMILESC[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C10H22BN3O5/c1-6(12)9(15)14-5-7(8(13)10(16)17)3-2-4-11(18)19/h6-8,18-19H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6-,7-,8-/m0/s1
InChIKeyLTUVYRTYUKXGCY-FXQIFTODSA-N
XLogP-2.27
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.11
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic 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 (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid (CID 155589026) is (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid is C[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid?
The InChIKey is LTUVYRTYUKXGCY-FXQIFTODSA-N. The full InChI is InChI=1S/C10H22BN3O5/c1-6(12)9(15)14-5-7(8(13)10(16)17)3-2-4-11(18)19/h6-8,18-19H,2-5,12-13H2,1H3,(H,14,15)(H,16,17)/t6-,7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid?
(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid has a molecular weight of 275.11 g/mol, XLogP of -2.27, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid is sourced from PubChem (CID 155589026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).