(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C9H12N2O5 — CID 134133966

IUPAC(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESN[C@@H](C[C@@H]1CC(/C=C/C(=O)O)=NO1)C(=O)O
InChIInChI=1S/C9H12N2O5/c10-7(9(14)15)4-6-3-5(11-16-6)1-2-8(12)13/h1-2,6-7H,3-4,10H2,(H,12,13)(H,14,15)/b2-1+/t6-,7-/m0/s1
InChIKeyBJDBKCDRBWDQIU-DZZRMOGLSA-N
MW228.20 g/mol
LogP-0.43
Rot. Bonds5

About (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 134133966) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
PubChem CID134133966
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESN[C@@H](C[C@@H]1CC(/C=C/C(=O)O)=NO1)C(=O)O
InChIInChI=1S/C9H12N2O5/c10-7(9(14)15)4-6-3-5(11-16-6)1-2-8(12)13/h1-2,6-7H,3-4,10H2,(H,12,13)(H,14,15)/b2-1+/t6-,7-/m0/s1
InChIKeyBJDBKCDRBWDQIU-DZZRMOGLSA-N
XLogP-0.43
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 134133966) is (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is N[C@@H](C[C@@H]1CC(/C=C/C(=O)O)=NO1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is BJDBKCDRBWDQIU-DZZRMOGLSA-N. The full InChI is InChI=1S/C9H12N2O5/c10-7(9(14)15)4-6-3-5(11-16-6)1-2-8(12)13/h1-2,6-7H,3-4,10H2,(H,12,13)(H,14,15)/b2-1+/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
(2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 228.20 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5R)-3-[(E)-2-carboxyethenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 134133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).