methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate

C16H19N3O4 — CID 9269609

IUPACmethyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)OC
InChIInChI=1S/C16H19N3O4/c1-4-9(2)12(16(22)23-3)17-15(21)13-10-7-5-6-8-11(10)14(20)19-18-13/h5-9,12H,4H2,1-3H3,(H,17,21)(H,19,20)/t9-,12-/m1/s1
InChIKeyHIMSWISRKPGARD-BXKDBHETSA-N
MW317.35 g/mol
LogP1.24
Rot. Bonds5

About methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate

methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate (PubChem CID 9269609) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
PubChem CID9269609
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)OC
InChIInChI=1S/C16H19N3O4/c1-4-9(2)12(16(22)23-3)17-15(21)13-10-7-5-6-8-11(10)14(20)19-18-13/h5-9,12H,4H2,1-3H3,(H,17,21)(H,19,20)/t9-,12-/m1/s1
InChIKeyHIMSWISRKPGARD-BXKDBHETSA-N
XLogP1.24
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
CID 59948762
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17441646

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate (CID 9269609) is methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate is CC[C@@H](C)[C@@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate?
The InChIKey is HIMSWISRKPGARD-BXKDBHETSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-9(2)12(16(22)23-3)17-15(21)13-10-7-5-6-8-11(10)14(20)19-18-13/h5-9,12H,4H2,1-3H3,(H,17,21)(H,19,20)/t9-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate?
methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate has a molecular weight of 317.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 9269609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).