benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid

C14H22N4O4 — CID 67324648

IUPACbenzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid
SMILESNC(=O)c1cccc(C(N)=O)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H8N2O2.C6H14N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12;7-4-2-1-3-5(8)6(9)10/h1-4H,(H2,9,11)(H2,10,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyBTRUEZIQYCDSPL-ZSCHJXSPSA-N
MW310.35 g/mol
LogP-0.59
Rot. Bonds7

About benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid

benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid (PubChem CID 67324648) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid
PubChem CID67324648
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Namebenzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid
SMILESNC(=O)c1cccc(C(N)=O)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H8N2O2.C6H14N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12;7-4-2-1-3-5(8)6(9)10/h1-4H,(H2,9,11)(H2,10,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyBTRUEZIQYCDSPL-ZSCHJXSPSA-N
XLogP-0.59
TPSA175.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.59
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

benzene-1,3-dicarboxamide;2,6-diaminohexanoic acid
CID 77267129
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
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
sodium 2,6-diaminohexanoic acid
CID 18320454
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
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid (CID 67324648) is benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid is NC(=O)c1cccc(C(N)=O)c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid?
The InChIKey is BTRUEZIQYCDSPL-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H8N2O2.C6H14N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12;7-4-2-1-3-5(8)6(9)10/h1-4H,(H2,9,11)(H2,10,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid?
benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid has a molecular weight of 310.35 g/mol, XLogP of -0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 67324648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).