(E,2S)-2-amino-6-boronohex-5-enoic acid

C6H12BNO4 — CID 10607304

IUPAC(E,2S)-2-amino-6-boronohex-5-enoic acid
SMILESN[C@@H](CC/C=C/B(O)O)C(=O)O
InChIInChI=1S/C6H12BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h2,4-5,11-12H,1,3,8H2,(H,9,10)/b4-2+/t5-/m0/s1
InChIKeyPZHKTUVCRZTDBK-FYTLMZHYSA-N
MW172.98 g/mol
LogP-1.25
Rot. Bonds5

About (E,2S)-2-amino-6-boronohex-5-enoic acid

(E,2S)-2-amino-6-boronohex-5-enoic acid (PubChem CID 10607304) has the molecular formula C6H12BNO4 and a molecular weight of 172.98 g/mol. Its IUPAC name is (E,2S)-2-amino-6-boronohex-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-6-boronohex-5-enoic acid
PubChem CID10607304
Molecular FormulaC6H12BNO4
Molecular Weight172.98 g/mol
Exact Mass173.09
IUPAC Name(E,2S)-2-amino-6-boronohex-5-enoic acid
SMILESN[C@@H](CC/C=C/B(O)O)C(=O)O
InChIInChI=1S/C6H12BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h2,4-5,11-12H,1,3,8H2,(H,9,10)/b4-2+/t5-/m0/s1
InChIKeyPZHKTUVCRZTDBK-FYTLMZHYSA-N
XLogP-1.25
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.98
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (E,2S)-2-amino-6-boronohex-5-enoic acid?
The IUPAC name of (E,2S)-2-amino-6-boronohex-5-enoic acid (CID 10607304) is (E,2S)-2-amino-6-boronohex-5-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-6-boronohex-5-enoic acid?
The canonical SMILES for (E,2S)-2-amino-6-boronohex-5-enoic acid is N[C@@H](CC/C=C/B(O)O)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-6-boronohex-5-enoic acid?
The InChIKey is PZHKTUVCRZTDBK-FYTLMZHYSA-N. The full InChI is InChI=1S/C6H12BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h2,4-5,11-12H,1,3,8H2,(H,9,10)/b4-2+/t5-/m0/s1.
What are the key properties of (E,2S)-2-amino-6-boronohex-5-enoic acid?
(E,2S)-2-amino-6-boronohex-5-enoic acid has a molecular weight of 172.98 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-6-boronohex-5-enoic acid is sourced from PubChem (CID 10607304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).