(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid

C15H22N2O5 — CID 66850554

IUPAC(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22)/t14-/m0/s1
InChIKeyOKLMYGIYGMPXPN-AWEZNQCLSA-N
MW310.35 g/mol
LogP0.70
Rot. Bonds9

About (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid (PubChem CID 66850554) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
PubChem CID66850554
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22)/t14-/m0/s1
InChIKeyOKLMYGIYGMPXPN-AWEZNQCLSA-N
XLogP0.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid (CID 66850554) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The InChIKey is OKLMYGIYGMPXPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 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)hexanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66850554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).