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

C15H17N3O5S — CID 119241592

IUPAC2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H17N3O5S/c19-12(16-6-8-24-9-13(20)21)5-7-18-15(23)11-4-2-1-3-10(11)14(22)17-18/h1-4H,5-9H2,(H,16,19)(H,17,22)(H,20,21)
InChIKeyCBPLLOBJFXWSRD-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.01
Rot. Bonds8

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

2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241592) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241592
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H17N3O5S/c19-12(16-6-8-24-9-13(20)21)5-7-18-15(23)11-4-2-1-3-10(11)14(22)17-18/h1-4H,5-9H2,(H,16,19)(H,17,22)(H,20,21)
InChIKeyCBPLLOBJFXWSRD-UHFFFAOYSA-N
XLogP0.01
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 55889266
N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
CID 118775384
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 40716703
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 40669798

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119241592) is 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is CBPLLOBJFXWSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c19-12(16-6-8-24-9-13(20)21)5-7-18-15(23)11-4-2-1-3-10(11)14(22)17-18/h1-4H,5-9H2,(H,16,19)(H,17,22)(H,20,21).
What are the key properties of 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 351.38 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).