(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid

C16H23N3O4 — CID 87603218

IUPAC(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)C1=CCN2C=CC=CC2=C1
InChIInChI=1S/C10H9NO2.C6H14N2O2/c12-10(13)8-4-6-11-5-2-1-3-9(11)7-8;7-4-2-1-3-5(8)6(9)10/h1-5,7H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUEXWTLHUYJPICR-ZSCHJXSPSA-N
MW321.38 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid

(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid (PubChem CID 87603218) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid
PubChem CID87603218
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)C1=CCN2C=CC=CC2=C1
InChIInChI=1S/C10H9NO2.C6H14N2O2/c12-10(13)8-4-6-11-5-2-1-3-9(11)7-8;7-4-2-1-3-5(8)6(9)10/h1-5,7H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUEXWTLHUYJPICR-ZSCHJXSPSA-N
XLogP0.81
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.81
H-Bond Donors ≤ 54
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
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
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid (CID 87603218) is (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid is NCCCC[C@H](N)C(=O)O.O=C(O)C1=CCN2C=CC=CC2=C1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid?
The InChIKey is UEXWTLHUYJPICR-ZSCHJXSPSA-N. The full InChI is InChI=1S/C10H9NO2.C6H14N2O2/c12-10(13)8-4-6-11-5-2-1-3-9(11)7-8;7-4-2-1-3-5(8)6(9)10/h1-5,7H,6H2,(H,12,13);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid?
(2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;4H-quinolizine-2-carboxylic acid is sourced from PubChem (CID 87603218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).