(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid

C17H19N3O5 — CID 120694287

IUPAC(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C17H19N3O5/c1-2-3-8-13(17(24)25)18-14(21)9-10-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h2-7,13H,8-10H2,1H3,(H,18,21)(H,19,22)(H,24,25)/b3-2+
InChIKeyXQHHAOZJLNPMQD-NSCUHMNNSA-N
MW345.36 g/mol
LogP0.62
Rot. Bonds7

About (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid

(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid (PubChem CID 120694287) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
PubChem CID120694287
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C17H19N3O5/c1-2-3-8-13(17(24)25)18-14(21)9-10-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h2-7,13H,8-10H2,1H3,(H,18,21)(H,19,22)(H,24,25)/b3-2+
InChIKeyXQHHAOZJLNPMQD-NSCUHMNNSA-N
XLogP0.62
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51212481
N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid (CID 120694287) is (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid?
The InChIKey is XQHHAOZJLNPMQD-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-3-8-13(17(24)25)18-14(21)9-10-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h2-7,13H,8-10H2,1H3,(H,18,21)(H,19,22)(H,24,25)/b3-2+.
What are the key properties of (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid?
(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid has a molecular weight of 345.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).