N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C15H19N3O3 — CID 32684521

IUPACN-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCC[C@H](C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H19N3O3/c1-3-10(2)16-13(19)8-9-18-15(21)12-7-5-4-6-11(12)14(20)17-18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyKQFHLKYRYMVYPV-JTQLQIEISA-N
MW289.33 g/mol
LogP0.99
Rot. Bonds5

About N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 32684521) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID32684521
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCC[C@H](C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H19N3O3/c1-3-10(2)16-13(19)8-9-18-15(21)12-7-5-4-6-11(12)14(20)17-18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyKQFHLKYRYMVYPV-JTQLQIEISA-N
XLogP0.99
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
(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)propanoic acid
CID 931527
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)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 32684521) is N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is CC[C@H](C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is KQFHLKYRYMVYPV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-10(2)16-13(19)8-9-18-15(21)12-7-5-4-6-11(12)14(20)17-18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 289.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 32684521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).