(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide

C12H25N5O6 — CID 87962960

IUPAC(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide
SMILESNC(=O)CC(O)(CC(N)=O)C(N)=O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H11N3O4.C6H14N2O2/c7-3(10)1-6(13,5(9)12)2-4(8)11;7-4-2-1-3-5(8)6(9)10/h13H,1-2H2,(H2,7,10)(H2,8,11)(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyJGBOXDGDYCFOJK-ZSCHJXSPSA-N
MW335.36 g/mol
LogP-3.52
Rot. Bonds10

About (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide

(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide (PubChem CID 87962960) has the molecular formula C12H25N5O6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide
PubChem CID87962960
Molecular FormulaC12H25N5O6
Molecular Weight335.36 g/mol
Exact Mass335.18
IUPAC Name(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide
SMILESNC(=O)CC(O)(CC(N)=O)C(N)=O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H11N3O4.C6H14N2O2/c7-3(10)1-6(13,5(9)12)2-4(8)11;7-4-2-1-3-5(8)6(9)10/h13H,1-2H2,(H2,7,10)(H2,8,11)(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyJGBOXDGDYCFOJK-ZSCHJXSPSA-N
XLogP-3.52
TPSA238.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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
butanediamide;2,6-diaminohexanoic acid
CID 87941858
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
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 (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide (CID 87962960) is (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide is NC(=O)CC(O)(CC(N)=O)C(N)=O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide?
The InChIKey is JGBOXDGDYCFOJK-ZSCHJXSPSA-N. The full InChI is InChI=1S/C6H11N3O4.C6H14N2O2/c7-3(10)1-6(13,5(9)12)2-4(8)11;7-4-2-1-3-5(8)6(9)10/h13H,1-2H2,(H2,7,10)(H2,8,11)(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide?
(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide has a molecular weight of 335.36 g/mol, XLogP of -3.52, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide is sourced from PubChem (CID 87962960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).