(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline

C19H30N4O2 — CID 174469360

IUPAC(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline
SMILESCCCCCNCCCC[C@H](N)C(=O)O.c1ccc2nccnc2c1
InChIInChI=1S/C11H24N2O2.C8H6N2/c1-2-3-5-8-13-9-6-4-7-10(12)11(14)15;1-2-4-8-7(3-1)9-5-6-10-8/h10,13H,2-9,12H2,1H3,(H,14,15);1-6H/t10-;/m0./s1
InChIKeyWAUFDVLSAOCRTE-PPHPATTJSA-N
MW346.48 g/mol
LogP2.98
Rot. Bonds10

About (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline

(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline (PubChem CID 174469360) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline.

Molecular Properties

Compound Name(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline
PubChem CID174469360
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline
SMILESCCCCCNCCCC[C@H](N)C(=O)O.c1ccc2nccnc2c1
InChIInChI=1S/C11H24N2O2.C8H6N2/c1-2-3-5-8-13-9-6-4-7-10(12)11(14)15;1-2-4-8-7(3-1)9-5-6-10-8/h10,13H,2-9,12H2,1H3,(H,14,15);1-6H/t10-;/m0./s1
InChIKeyWAUFDVLSAOCRTE-PPHPATTJSA-N
XLogP2.98
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
2-aminohexadecanoic acid;azane
CID 175267671
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline?
The IUPAC name of (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline (CID 174469360) is (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline.
What is the SMILES notation for (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline?
The canonical SMILES for (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline is CCCCCNCCCC[C@H](N)C(=O)O.c1ccc2nccnc2c1.
What is the InChIKey of (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline?
The InChIKey is WAUFDVLSAOCRTE-PPHPATTJSA-N. The full InChI is InChI=1S/C11H24N2O2.C8H6N2/c1-2-3-5-8-13-9-6-4-7-10(12)11(14)15;1-2-4-8-7(3-1)9-5-6-10-8/h10,13H,2-9,12H2,1H3,(H,14,15);1-6H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline?
(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline has a molecular weight of 346.48 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline is sourced from PubChem (CID 174469360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).