(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid

C16H25N3O5 — CID 54164190

IUPAC(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24)/t12-/m0/s1
InChIKeyOQMSUSITQGKAEJ-LBPRGKRZSA-N
MW339.39 g/mol
LogP0.17
Rot. Bonds12

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

(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (PubChem CID 54164190) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
PubChem CID54164190
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24)/t12-/m0/s1
InChIKeyOQMSUSITQGKAEJ-LBPRGKRZSA-N
XLogP0.17
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (CID 54164190) is (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is NCCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The InChIKey is OQMSUSITQGKAEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid has a molecular weight of 339.39 g/mol, XLogP of 0.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 54164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).