(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid

C14H20N2O5 — CID 68753882

IUPAC(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyMRLFQZZCESDTSL-JTQLQIEISA-N
MW296.32 g/mol
LogP0.40
Rot. Bonds8

About (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid (PubChem CID 68753882) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
PubChem CID68753882
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyMRLFQZZCESDTSL-JTQLQIEISA-N
XLogP0.40
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid
CID 90250747
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid
CID 70980351
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
CID 125419117
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid (CID 68753882) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The InChIKey is MRLFQZZCESDTSL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid is sourced from PubChem (CID 68753882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).