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

C15H33N5O8 — CID 67117699

IUPACbis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESNCC(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.C5H9NO2.2C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;2*3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2*1,3H2,(H,4,5)/t5-;4-;;/m00../s1
InChIKeyOXXVDBFRKPUCSW-PGETZBTFSA-N
MW411.46 g/mol
LogP-2.59
Rot. Bonds8

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

bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 67117699) has the molecular formula C15H33N5O8 and a molecular weight of 411.46 g/mol. Its IUPAC name is bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID67117699
Molecular FormulaC15H33N5O8
Molecular Weight411.46 g/mol
Exact Mass411.23
IUPAC Namebis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESNCC(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.C5H9NO2.2C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;2*3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2*1,3H2,(H,4,5)/t5-;4-;;/m00../s1
InChIKeyOXXVDBFRKPUCSW-PGETZBTFSA-N
XLogP-2.59
TPSA265.31 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 5-2.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 161069597
bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 68976268
(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
2-aminoacetic acid;bis(pyrrolidine-2-carboxylic acid)
CID 23506507
2-aminoacetic acid;2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174464534
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
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
(2R)-2-amino-4-methylsulfanylbutanoic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 141203055
tris(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551207

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 67117699) is bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is NCC(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is OXXVDBFRKPUCSW-PGETZBTFSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO2.2C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;2*3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2*1,3H2,(H,4,5)/t5-;4-;;/m00../s1.
What are the key properties of bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of -2.59, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67117699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).