2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid

C16H19N3O5 — CID 119198107

IUPAC2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O5/c1-10(2)18(9-14(21)22)13(20)7-8-19-16(24)12-6-4-3-5-11(12)15(23)17-19/h3-6,10H,7-9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyAXWXIYNPCDYHKA-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.40
Rot. Bonds6

About 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid

2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 119198107) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
PubChem CID119198107
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O5/c1-10(2)18(9-14(21)22)13(20)7-8-19-16(24)12-6-4-3-5-11(12)15(23)17-19/h3-6,10H,7-9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyAXWXIYNPCDYHKA-UHFFFAOYSA-N
XLogP0.40
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid (CID 119198107) is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is AXWXIYNPCDYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(2)18(9-14(21)22)13(20)7-8-19-16(24)12-6-4-3-5-11(12)15(23)17-19/h3-6,10H,7-9H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 333.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).