(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid

C16H26N2O5 — CID 155399767

IUPAC(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C16H26N2O5/c1-11(14(21)22)17(4)12(19)8-6-5-7-9-18-13(20)10-16(2,3)15(18)23/h11H,5-10H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyWEPHXLWBDJQJNG-NSHDSACASA-N
MW326.39 g/mol
LogP1.26
Rot. Bonds8

About (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid

(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid (PubChem CID 155399767) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid
PubChem CID155399767
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C16H26N2O5/c1-11(14(21)22)17(4)12(19)8-6-5-7-9-18-13(20)10-16(2,3)15(18)23/h11H,5-10H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyWEPHXLWBDJQJNG-NSHDSACASA-N
XLogP1.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.26
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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid (CID 155399767) is (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCCCCN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid?
The InChIKey is WEPHXLWBDJQJNG-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N2O5/c1-11(14(21)22)17(4)12(19)8-6-5-7-9-18-13(20)10-16(2,3)15(18)23/h11H,5-10H2,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid?
(2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid has a molecular weight of 326.39 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]propanoic acid is sourced from PubChem (CID 155399767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).