(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid

C6H11FN2O2 — CID 94462022

IUPAC(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid
SMILESNC/C=C/[C@@](N)(CF)C(=O)O
InChIInChI=1S/C6H11FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-2H,3-4,8-9H2,(H,10,11)/b2-1+/t6-/m1/s1
InChIKeyVZKIJNFPNWRGLM-UGQQDIOTSA-N
MW162.16 g/mol
LogP-0.75
Rot. Bonds4

About (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid

(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid (PubChem CID 94462022) has the molecular formula C6H11FN2O2 and a molecular weight of 162.16 g/mol. Its IUPAC name is (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid
PubChem CID94462022
Molecular FormulaC6H11FN2O2
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Name(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid
SMILESNC/C=C/[C@@](N)(CF)C(=O)O
InChIInChI=1S/C6H11FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-2H,3-4,8-9H2,(H,10,11)/b2-1+/t6-/m1/s1
InChIKeyVZKIJNFPNWRGLM-UGQQDIOTSA-N
XLogP-0.75
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid?
The IUPAC name of (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid (CID 94462022) is (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid.
What is the SMILES notation for (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid?
The canonical SMILES for (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid is NC/C=C/[C@@](N)(CF)C(=O)O.
What is the InChIKey of (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid?
The InChIKey is VZKIJNFPNWRGLM-UGQQDIOTSA-N. The full InChI is InChI=1S/C6H11FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-2H,3-4,8-9H2,(H,10,11)/b2-1+/t6-/m1/s1.
What are the key properties of (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid?
(E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid has a molecular weight of 162.16 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2,5-diamino-2-(fluoromethyl)pent-3-enoic acid is sourced from PubChem (CID 94462022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).