(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)

C34H73N3O8 — CID 173363677

IUPAC(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
SMILESCCCCCCCCCCCCCNCC(O)O.CCCCCCCCCCCCCNCC(O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C15H33NO2.C4H7NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;5-2(4(8)9)1-3(6)7/h2*15-18H,2-14H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1
InChIKeyNWBBCNLNRIWYQL-VAGRMJETSA-N
MW651.97 g/mol
LogP5.27
Rot. Bonds31

About (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)

(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol) (PubChem CID 173363677) has the molecular formula C34H73N3O8 and a molecular weight of 651.97 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol).

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
PubChem CID173363677
Molecular FormulaC34H73N3O8
Molecular Weight651.97 g/mol
Exact Mass651.54
IUPAC Name(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
SMILESCCCCCCCCCCCCCNCC(O)O.CCCCCCCCCCCCCNCC(O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C15H33NO2.C4H7NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;5-2(4(8)9)1-3(6)7/h2*15-18H,2-14H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1
InChIKeyNWBBCNLNRIWYQL-VAGRMJETSA-N
XLogP5.27
TPSA205.60 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.97
LogP ≤ 55.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)
CID 87354643
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)?
The IUPAC name of (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol) (CID 173363677) is (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol).
What is the SMILES notation for (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)?
The canonical SMILES for (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol) is CCCCCCCCCCCCCNCC(O)O.CCCCCCCCCCCCCNCC(O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)?
The InChIKey is NWBBCNLNRIWYQL-VAGRMJETSA-N. The full InChI is InChI=1S/2C15H33NO2.C4H7NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;5-2(4(8)9)1-3(6)7/h2*15-18H,2-14H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)?
(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol) has a molecular weight of 651.97 g/mol, XLogP of 5.27, 31 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol) is sourced from PubChem (CID 173363677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).