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

C17H21N3O5 — CID 119211581

IUPAC2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-3-10(2)14(17(24)25)18-13(21)8-9-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,24,25)
InChIKeyKRZXNJXCIZQEAP-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.70
Rot. Bonds7

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

2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 119211581) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID119211581
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-3-10(2)14(17(24)25)18-13(21)8-9-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,24,25)
InChIKeyKRZXNJXCIZQEAP-UHFFFAOYSA-N
XLogP0.70
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
CID 120694287
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51212481
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
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 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid (CID 119211581) is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is KRZXNJXCIZQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-3-10(2)14(17(24)25)18-13(21)8-9-20-16(23)12-7-5-4-6-11(12)15(22)19-20/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid?
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 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)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119211581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).