2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

C8H12N2O3 — CID 57170154

IUPAC2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C[C@H](N)C1=O
InChIInChI=1S/C8H12N2O3/c1-4(2)6(8(12)13)10-3-5(9)7(10)11/h5-6H,1,3,9H2,2H3,(H,12,13)/t5-,6?/m0/s1
InChIKeyYDNQCUMJWWVEGN-ZBHICJROSA-N
MW184.19 g/mol
LogP-0.81
Rot. Bonds3

About 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57170154) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57170154
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C[C@H](N)C1=O
InChIInChI=1S/C8H12N2O3/c1-4(2)6(8(12)13)10-3-5(9)7(10)11/h5-6H,1,3,9H2,2H3,(H,12,13)/t5-,6?/m0/s1
InChIKeyYDNQCUMJWWVEGN-ZBHICJROSA-N
XLogP-0.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70484310
CID 70484310
CID 20407192
CID 20407192
CID 18959405
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CID 19891166
CID 19891166
CID 20346089
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CID 23049558
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CID 54380730
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CID 56612854
CID 56612854

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 57170154) is 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C[C@H](N)C1=O.
What is the InChIKey of 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is YDNQCUMJWWVEGN-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(2)6(8(12)13)10-3-5(9)7(10)11/h5-6H,1,3,9H2,2H3,(H,12,13)/t5-,6?/m0/s1.
What are the key properties of 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57170154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).