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

C14H15N3O5 — CID 119243859

IUPAC(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H15N3O5/c1-8(14(21)22)15-11(18)6-7-17-13(20)10-5-3-2-4-9(10)12(19)16-17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t8-/m1/s1
InChIKeyASHWUOZDMRRJIS-MRVPVSSYSA-N
MW305.29 g/mol
LogP-0.33
Rot. Bonds5

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

(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid (PubChem CID 119243859) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
PubChem CID119243859
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H15N3O5/c1-8(14(21)22)15-11(18)6-7-17-13(20)10-5-3-2-4-9(10)12(19)16-17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t8-/m1/s1
InChIKeyASHWUOZDMRRJIS-MRVPVSSYSA-N
XLogP-0.33
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
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
(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
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51212481
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid (CID 119243859) is (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid is C[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid?
The InChIKey is ASHWUOZDMRRJIS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8(14(21)22)15-11(18)6-7-17-13(20)10-5-3-2-4-9(10)12(19)16-17/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid?
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid has a molecular weight of 305.29 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119243859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).