benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate

C17H19NO4 — CID 101435468

IUPACbenzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)C=CC1=O
InChIInChI=1S/C17H19NO4/c1-12(2)10-14(18-15(19)8-9-16(18)20)17(21)22-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeySIWMLVIIZBWVMU-AWEZNQCLSA-N
MW301.34 g/mol
LogP2.07
Rot. Bonds6

About benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate

benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate (PubChem CID 101435468) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
PubChem CID101435468
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)C=CC1=O
InChIInChI=1S/C17H19NO4/c1-12(2)10-14(18-15(19)8-9-16(18)20)17(21)22-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeySIWMLVIIZBWVMU-AWEZNQCLSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
[[2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoyl]oxy-dimethylstannyl] 2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoate
CID 16687826
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate (CID 101435468) is benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate is CC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)C=CC1=O.
What is the InChIKey of benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
The InChIKey is SIWMLVIIZBWVMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(2)10-14(18-15(19)8-9-16(18)20)17(21)22-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate?
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate has a molecular weight of 301.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 101435468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).