2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid

C15H20N2O7 — CID 70408427

IUPAC2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
SMILESC=CCN1C(=O)[C@@H](NC=C(C(=O)O)C(=O)O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20N2O7/c1-4-5-17-11(9-7-23-15(2,3)24-9)10(12(17)18)16-6-8(13(19)20)14(21)22/h4,6,9-11,16H,1,5,7H2,2-3H3,(H,19,20)(H,21,22)/t9-,10-,11+/m0/s1
InChIKeySAEUIHRZHIEEQK-GARJFASQSA-N
MW340.33 g/mol
LogP-0.45
Rot. Bonds7

About 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid

2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid (PubChem CID 70408427) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
PubChem CID70408427
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
SMILESC=CCN1C(=O)[C@@H](NC=C(C(=O)O)C(=O)O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20N2O7/c1-4-5-17-11(9-7-23-15(2,3)24-9)10(12(17)18)16-6-8(13(19)20)14(21)22/h4,6,9-11,16H,1,5,7H2,2-3H3,(H,19,20)(H,21,22)/t9-,10-,11+/m0/s1
InChIKeySAEUIHRZHIEEQK-GARJFASQSA-N
XLogP-0.45
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid (CID 70408427) is 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid is C=CCN1C(=O)[C@@H](NC=C(C(=O)O)C(=O)O)[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid?
The InChIKey is SAEUIHRZHIEEQK-GARJFASQSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-4-5-17-11(9-7-23-15(2,3)24-9)10(12(17)18)16-6-8(13(19)20)14(21)22/h4,6,9-11,16H,1,5,7H2,2-3H3,(H,19,20)(H,21,22)/t9-,10-,11+/m0/s1.
What are the key properties of 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid?
2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid has a molecular weight of 340.33 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid is sourced from PubChem (CID 70408427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).