3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid

C18H15N3O4 — CID 138041211

IUPAC3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-16-13-9-5-4-8-12(13)15(20-21-16)17(23)19-10-14(18(24)25)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyDUPHOUGVIQWSIE-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.52
Rot. Bonds5

About 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid

3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 138041211) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID138041211
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-16-13-9-5-4-8-12(13)15(20-21-16)17(23)19-10-14(18(24)25)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyDUPHOUGVIQWSIE-UHFFFAOYSA-N
XLogP1.52
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
CID 9406737
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid
CID 107822736
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29479645
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
2-phenyl-3-(1H-pyrazole-5-carbonylamino)propanoic acid
CID 55128680
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 103767680
N-(2-phenylbutyl)-1H-indazole-3-carboxamide
CID 42888594
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-3H-phthalazine-1-carboxamide
CID 27848904

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid (CID 138041211) is 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is DUPHOUGVIQWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-16-13-9-5-4-8-12(13)15(20-21-16)17(23)19-10-14(18(24)25)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,21,22)(H,24,25).
What are the key properties of 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid?
3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 337.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 138041211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).