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

C17H21N3O5 — CID 119955260

IUPAC2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O5/c1-3-11(2)19(10-15(22)23)14(21)8-9-20-17(25)13-7-5-4-6-12(13)16(24)18-20/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyDHNFZQCETIDQKS-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.79
Rot. Bonds7

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

2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid (PubChem CID 119955260) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
PubChem CID119955260
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O5/c1-3-11(2)19(10-15(22)23)14(21)8-9-20-17(25)13-7-5-4-6-12(13)16(24)18-20/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyDHNFZQCETIDQKS-UHFFFAOYSA-N
XLogP0.79
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
CID 166239918
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855628
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
N-cyclopropyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 40716364

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid (CID 119955260) is 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid?
The InChIKey is DHNFZQCETIDQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-3-11(2)19(10-15(22)23)14(21)8-9-20-17(25)13-7-5-4-6-12(13)16(24)18-20/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid?
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).