(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid

C14H20N2O6 — CID 70487672

IUPAC(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C)C(=O)O
InChIInChI=1S/C14H20N2O6/c1-7(12(19)20)6-9(17)16-8(2)10(11(16)18)15-13(21)22-14(3,4)5/h6,8,10H,1-5H3,(H,15,21)(H,19,20)/b7-6-/t8-,10+/m1/s1
InChIKeyZFKVYKYAPXJTSI-KMKZCQIISA-N
MW312.32 g/mol
LogP0.67
Rot. Bonds3

About (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid

(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 70487672) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID70487672
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C)C(=O)O
InChIInChI=1S/C14H20N2O6/c1-7(12(19)20)6-9(17)16-8(2)10(11(16)18)15-13(21)22-14(3,4)5/h6,8,10H,1-5H3,(H,15,21)(H,19,20)/b7-6-/t8-,10+/m1/s1
InChIKeyZFKVYKYAPXJTSI-KMKZCQIISA-N
XLogP0.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
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 (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid (CID 70487672) is (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid is C/C(=C/C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is ZFKVYKYAPXJTSI-KMKZCQIISA-N. The full InChI is InChI=1S/C14H20N2O6/c1-7(12(19)20)6-9(17)16-8(2)10(11(16)18)15-13(21)22-14(3,4)5/h6,8,10H,1-5H3,(H,15,21)(H,19,20)/b7-6-/t8-,10+/m1/s1.
What are the key properties of (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid?
(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).