(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

C16H32N4O6 — CID 161069597

IUPAC(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.2C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4,6H,1-3H2,(H,7,8)/t5-;2*4-/m000/s1
InChIKeyUEMBRZTUCSBCAK-ZPDHUDNGSA-N
MW376.45 g/mol
LogP-0.83
Rot. Bonds7

About (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)

(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 161069597) has the molecular formula C16H32N4O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
PubChem CID161069597
Molecular FormulaC16H32N4O6
Molecular Weight376.45 g/mol
Exact Mass376.23
IUPAC Name(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.2C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4,6H,1-3H2,(H,7,8)/t5-;2*4-/m000/s1
InChIKeyUEMBRZTUCSBCAK-ZPDHUDNGSA-N
XLogP-0.83
TPSA188.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 5-0.83
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

bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 67117699
(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20598904
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20751279
bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 68976268
2,6-diamino-5-hydroxyhexanoic acid;pyrrolidine-2-carboxylic acid
CID 22099142
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid
CID 118395312
2,5-diamino-5-oxopentanoic acid;pyrrolidine-2-carboxylic acid
CID 22268904
(2R)-2-amino-4-methylsulfanylbutanoic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 141203055
(2S)-2-amino-3-[(2S)-2-amino-4-methylpentanoyl]oxypropanoic acid;(2S)-2-aminopropanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173390225
bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175001013
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) (CID 161069597) is (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid).
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) is NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?
The InChIKey is UEMBRZTUCSBCAK-ZPDHUDNGSA-N. The full InChI is InChI=1S/C6H14N2O2.2C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4,6H,1-3H2,(H,7,8)/t5-;2*4-/m000/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)?
(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 376.45 g/mol, XLogP of -0.83, 7 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;bis((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 161069597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).