2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid

C11H18N2O4 — CID 177255160

IUPAC2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid
SMILESC#CCCOC(=O)C(N)CCCC(N)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-3-7-17-11(16)9(13)6-4-5-8(12)10(14)15/h1,8-9H,3-7,12-13H2,(H,14,15)
InChIKeyAZBPQISFRPPUIQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.54
Rot. Bonds8

About 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid

2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid (PubChem CID 177255160) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid
PubChem CID177255160
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid
SMILESC#CCCOC(=O)C(N)CCCC(N)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-3-7-17-11(16)9(13)6-4-5-8(12)10(14)15/h1,8-9H,3-7,12-13H2,(H,14,15)
InChIKeyAZBPQISFRPPUIQ-UHFFFAOYSA-N
XLogP-0.54
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-aminooct-7-ynoic acid
CID 87403836
(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
CID 157415496
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
methyl 2-aminooct-7-ynoate;hydrochloride
CID 86635083
2-amino-5-methoxypentanoic acid
CID 18361135
bis(but-3-ynyl) 2-propylpropanedioate
CID 130209983
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
2-amino-7-sulfanylheptanoic acid
CID 56957911
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid?
The IUPAC name of 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid (CID 177255160) is 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid.
What is the SMILES notation for 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid?
The canonical SMILES for 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid is C#CCCOC(=O)C(N)CCCC(N)C(=O)O.
What is the InChIKey of 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid?
The InChIKey is AZBPQISFRPPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-3-7-17-11(16)9(13)6-4-5-8(12)10(14)15/h1,8-9H,3-7,12-13H2,(H,14,15).
What are the key properties of 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid?
2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid has a molecular weight of 242.28 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid is sourced from PubChem (CID 177255160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).