(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid

C14H27N3O4 — CID 70226223

IUPAC(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCN1CCC[C@H]1C(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO2.C6H14N2O2/c1-2-5-9-6-3-4-7(9)8(10)11;7-4-2-1-3-5(8)6(9)10/h2,7H,1,3-6H2,(H,10,11);5H,1-4,7-8H2,(H,9,10)/t7-;5-/m00/s1
InChIKeyQQWWUIFXNIGLBK-SJEAMFKXSA-N
MW301.39 g/mol
LogP0.25
Rot. Bonds8

About (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid

(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 70226223) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID70226223
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCN1CCC[C@H]1C(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO2.C6H14N2O2/c1-2-5-9-6-3-4-7(9)8(10)11;7-4-2-1-3-5(8)6(9)10/h2,7H,1,3-6H2,(H,10,11);5H,1-4,7-8H2,(H,9,10)/t7-;5-/m00/s1
InChIKeyQQWWUIFXNIGLBK-SJEAMFKXSA-N
XLogP0.25
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid (CID 70226223) is (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid is C=CCN1CCC[C@H]1C(=O)O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is QQWWUIFXNIGLBK-SJEAMFKXSA-N. The full InChI is InChI=1S/C8H13NO2.C6H14N2O2/c1-2-5-9-6-3-4-7(9)8(10)11;7-4-2-1-3-5(8)6(9)10/h2,7H,1,3-6H2,(H,10,11);5H,1-4,7-8H2,(H,9,10)/t7-;5-/m00/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid?
(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 0.25, 8 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;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).