(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid

C22H43N4O4+ — CID 163179955

IUPAC(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCCN1CCCC[C@@H]1C1CCC[NH+](CCCC[C@H](N)C(=O)O)C1)C(=O)O
InChIInChI=1S/C22H42N4O4/c23-18(21(27)28)9-1-4-12-25-13-7-8-17(16-25)20-11-3-6-15-26(20)14-5-2-10-19(24)22(29)30/h17-20H,1-16,23-24H2,(H,27,28)(H,29,30)/p+1/t17?,18-,19-,20+/m0/s1
InChIKeyOHAQOCFJURSCMK-SEBOWIOWSA-O
MW427.61 g/mol
LogP0.30
Rot. Bonds13

About (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid

(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid (PubChem CID 163179955) has the molecular formula C22H43N4O4+ and a molecular weight of 427.61 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid
PubChem CID163179955
Molecular FormulaC22H43N4O4+
Molecular Weight427.61 g/mol
Exact Mass427.33
IUPAC Name(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid
SMILESN[C@@H](CCCCN1CCCC[C@@H]1C1CCC[NH+](CCCC[C@H](N)C(=O)O)C1)C(=O)O
InChIInChI=1S/C22H42N4O4/c23-18(21(27)28)9-1-4-12-25-13-7-8-17(16-25)20-11-3-6-15-26(20)14-5-2-10-19(24)22(29)30/h17-20H,1-16,23-24H2,(H,27,28)(H,29,30)/p+1/t17?,18-,19-,20+/m0/s1
InChIKeyOHAQOCFJURSCMK-SEBOWIOWSA-O
XLogP0.30
TPSA134.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 50.30
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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
CID 82750702
2-amino-4-(2-ethylpiperidin-1-yl)butanoic acid
CID 63028622
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid
CID 70226223
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-5-methoxypentan-1-one
CID 81089538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid (CID 163179955) is (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid is N[C@@H](CCCCN1CCCC[C@@H]1C1CCC[NH+](CCCC[C@H](N)C(=O)O)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid?
The InChIKey is OHAQOCFJURSCMK-SEBOWIOWSA-O. The full InChI is InChI=1S/C22H42N4O4/c23-18(21(27)28)9-1-4-12-25-13-7-8-17(16-25)20-11-3-6-15-26(20)14-5-2-10-19(24)22(29)30/h17-20H,1-16,23-24H2,(H,27,28)(H,29,30)/p+1/t17?,18-,19-,20+/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid?
(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid has a molecular weight of 427.61 g/mol, XLogP of 0.30, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 163179955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).