methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate

C15H22N2O5 — CID 147693911

IUPACmethyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H22N2O5/c1-8(2)12(15(21)22-6)16(5)11(18)7-17-13(19)9(3)10(4)14(17)20/h8,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyGRMWLPOMDQCQPA-LBPRGKRZSA-N
MW310.35 g/mol
LogP0.35
Rot. Bonds5

About methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate

methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate (PubChem CID 147693911) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
PubChem CID147693911
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H22N2O5/c1-8(2)12(15(21)22-6)16(5)11(18)7-17-13(19)9(3)10(4)14(17)20/h8,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyGRMWLPOMDQCQPA-LBPRGKRZSA-N
XLogP0.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 11499467
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880423
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
CID 59095446
tert-butyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
CID 149164084
(2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid
CID 149674678
2-[[2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoic acid
CID 154942809
Tert-butyl 2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate
CID 154959832
Methyl 2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 60975779
Methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate (CID 147693911) is methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
The InChIKey is GRMWLPOMDQCQPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-8(2)12(15(21)22-6)16(5)11(18)7-17-13(19)9(3)10(4)14(17)20/h8,12H,7H2,1-6H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate?
methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 147693911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).