butanediamide;2,6-diaminohexanoic acid

C10H22N4O4 — CID 87941858

IUPACbutanediamide;2,6-diaminohexanoic acid
SMILESNC(=O)CCC(N)=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C4H8N2O2/c7-4-2-1-3-5(8)6(9)10;5-3(7)1-2-4(6)8/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H2,5,7)(H2,6,8)
InChIKeyXYTYMSHASMAKJN-UHFFFAOYSA-N
MW262.31 g/mol
LogP-1.74
Rot. Bonds8

About butanediamide;2,6-diaminohexanoic acid

butanediamide;2,6-diaminohexanoic acid (PubChem CID 87941858) has the molecular formula C10H22N4O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is butanediamide;2,6-diaminohexanoic acid.

Molecular Properties

Compound Namebutanediamide;2,6-diaminohexanoic acid
PubChem CID87941858
Molecular FormulaC10H22N4O4
Molecular Weight262.31 g/mol
Exact Mass262.16
IUPAC Namebutanediamide;2,6-diaminohexanoic acid
SMILESNC(=O)CCC(N)=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C4H8N2O2/c7-4-2-1-3-5(8)6(9)10;5-3(7)1-2-4(6)8/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H2,5,7)(H2,6,8)
InChIKeyXYTYMSHASMAKJN-UHFFFAOYSA-N
XLogP-1.74
TPSA175.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
(2S)-2,6-diaminohexanoic acid;urea
CID 87191156
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of butanediamide;2,6-diaminohexanoic acid?
The IUPAC name of butanediamide;2,6-diaminohexanoic acid (CID 87941858) is butanediamide;2,6-diaminohexanoic acid.
What is the SMILES notation for butanediamide;2,6-diaminohexanoic acid?
The canonical SMILES for butanediamide;2,6-diaminohexanoic acid is NC(=O)CCC(N)=O.NCCCCC(N)C(=O)O.
What is the InChIKey of butanediamide;2,6-diaminohexanoic acid?
The InChIKey is XYTYMSHASMAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C4H8N2O2/c7-4-2-1-3-5(8)6(9)10;5-3(7)1-2-4(6)8/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H2,5,7)(H2,6,8).
What are the key properties of butanediamide;2,6-diaminohexanoic acid?
butanediamide;2,6-diaminohexanoic acid has a molecular weight of 262.31 g/mol, XLogP of -1.74, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanediamide;2,6-diaminohexanoic acid is sourced from PubChem (CID 87941858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).