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

C14H22N2O4 — CID 67818303

IUPAC(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H22N2O4/c1-11(14(19)20)15(2)9-5-3-4-6-10-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyHIPVLRFBWZADKP-NSHDSACASA-N
MW282.34 g/mol
LogP0.88
Rot. Bonds9

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

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid (PubChem CID 67818303) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid
PubChem CID67818303
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H22N2O4/c1-11(14(19)20)15(2)9-5-3-4-6-10-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyHIPVLRFBWZADKP-NSHDSACASA-N
XLogP0.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid (CID 67818303) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)CCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid?
The InChIKey is HIPVLRFBWZADKP-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11(14(19)20)15(2)9-5-3-4-6-10-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid?
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.88, 9 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)hexyl-methylamino]propanoic acid is sourced from PubChem (CID 67818303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).