(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid

C15H22N2O4 — CID 90250747

IUPAC(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid
SMILESC=C1C=CC(=O)N1CCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-8-9-14(19)17(11)10-6-4-5-7-13(18)16(3)12(2)15(20)21/h8-9,12H,1,4-7,10H2,2-3H3,(H,20,21)/t12-/m0/s1
InChIKeyKAAYQWGJOAGBLZ-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.39
Rot. Bonds8

About (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid

(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid (PubChem CID 90250747) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid
PubChem CID90250747
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid
SMILESC=C1C=CC(=O)N1CCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-8-9-14(19)17(11)10-6-4-5-7-13(18)16(3)12(2)15(20)21/h8-9,12H,1,4-7,10H2,2-3H3,(H,20,21)/t12-/m0/s1
InChIKeyKAAYQWGJOAGBLZ-LBPRGKRZSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
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
6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid
CID 70980351
1-(4-aminopent-4-enyl)-5-methylidenepyrrol-2-one
CID 144635972
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(3-aminopropyl)-5-methylidenepyrrol-2-one
CID 145076519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid (CID 90250747) is (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid is C=C1C=CC(=O)N1CCCCCC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The InChIKey is KAAYQWGJOAGBLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-8-9-14(19)17(11)10-6-4-5-7-13(18)16(3)12(2)15(20)21/h8-9,12H,1,4-7,10H2,2-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 90250747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).