(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid

C12H16N2O7 — CID 146387719

IUPAC(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCN(OC(=O)CCNC(=O)/C=C\C(=O)O)C(=O)CCC=O
InChIInChI=1S/C12H16N2O7/c1-14(10(17)3-2-8-15)21-12(20)6-7-13-9(16)4-5-11(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,13,16)(H,18,19)/b5-4-
InChIKeyWNHYFBLTCNHVQW-PLNGDYQASA-N
MW300.27 g/mol
LogP-0.97
Rot. Bonds8

About (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 146387719) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
PubChem CID146387719
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCN(OC(=O)CCNC(=O)/C=C\C(=O)O)C(=O)CCC=O
InChIInChI=1S/C12H16N2O7/c1-14(10(17)3-2-8-15)21-12(20)6-7-13-9(16)4-5-11(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,13,16)(H,18,19)/b5-4-
InChIKeyWNHYFBLTCNHVQW-PLNGDYQASA-N
XLogP-0.97
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid (CID 146387719) is (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid is CN(OC(=O)CCNC(=O)/C=C\C(=O)O)C(=O)CCC=O.
What is the InChIKey of (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WNHYFBLTCNHVQW-PLNGDYQASA-N. The full InChI is InChI=1S/C12H16N2O7/c1-14(10(17)3-2-8-15)21-12(20)6-7-13-9(16)4-5-11(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,13,16)(H,18,19)/b5-4-.
What are the key properties of (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 300.27 g/mol, XLogP of -0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 146387719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).