(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid

C10H16N2O4 — CID 107836385

IUPAC(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid
SMILESCC(C(=O)NCC[C@H](O)C(=O)O)=C1CNC1
InChIInChI=1S/C10H16N2O4/c1-6(7-4-11-5-7)9(14)12-3-2-8(13)10(15)16/h8,11,13H,2-5H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyLYIBZFDMKGEQJN-QMMMGPOBSA-N
MW228.25 g/mol
LogP-1.14
Rot. Bonds5

About (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107836385) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107836385
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid
SMILESCC(C(=O)NCC[C@H](O)C(=O)O)=C1CNC1
InChIInChI=1S/C10H16N2O4/c1-6(7-4-11-5-7)9(14)12-3-2-8(13)10(15)16/h8,11,13H,2-5H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyLYIBZFDMKGEQJN-QMMMGPOBSA-N
XLogP-1.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid (CID 107836385) is (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid is CC(C(=O)NCC[C@H](O)C(=O)O)=C1CNC1.
What is the InChIKey of (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is LYIBZFDMKGEQJN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(7-4-11-5-7)9(14)12-3-2-8(13)10(15)16/h8,11,13H,2-5H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 228.25 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(azetidin-3-ylidene)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).