(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)

C16H35NO6 — CID 87354643

IUPAC(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)
SMILESCCCCCCO.CCCCCCO.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C6H14O.C4H7NO4/c2*1-2-3-4-5-6-7;5-2(4(8)9)1-3(6)7/h2*7H,2-6H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1
InChIKeyKRXIGDXZBBRNDG-VAGRMJETSA-N
MW337.46 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-aminobutanedioic acid;bis(hexan-1-ol)

(2S)-2-aminobutanedioic acid;bis(hexan-1-ol) (PubChem CID 87354643) has the molecular formula C16H35NO6 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;bis(hexan-1-ol).

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)
PubChem CID87354643
Molecular FormulaC16H35NO6
Molecular Weight337.46 g/mol
Exact Mass337.25
IUPAC Name(2S)-2-aminobutanedioic acid;bis(hexan-1-ol)
SMILESCCCCCCO.CCCCCCO.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C6H14O.C4H7NO4/c2*1-2-3-4-5-6-7;5-2(4(8)9)1-3(6)7/h2*7H,2-6H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1
InChIKeyKRXIGDXZBBRNDG-VAGRMJETSA-N
XLogP1.99
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.99
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

(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
CID 173363677
2-bromoacetic acid;undecan-1-ol
CID 175205169
octadecan-1-ol;propanoic acid
CID 158858583
carbamic acid;octan-1-ol
CID 175180386
decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385
2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
CID 174664622
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;bis(hexan-1-ol)?
The IUPAC name of (2S)-2-aminobutanedioic acid;bis(hexan-1-ol) (CID 87354643) is (2S)-2-aminobutanedioic acid;bis(hexan-1-ol).
What is the SMILES notation for (2S)-2-aminobutanedioic acid;bis(hexan-1-ol)?
The canonical SMILES for (2S)-2-aminobutanedioic acid;bis(hexan-1-ol) is CCCCCCO.CCCCCCO.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;bis(hexan-1-ol)?
The InChIKey is KRXIGDXZBBRNDG-VAGRMJETSA-N. The full InChI is InChI=1S/2C6H14O.C4H7NO4/c2*1-2-3-4-5-6-7;5-2(4(8)9)1-3(6)7/h2*7H,2-6H2,1H3;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(hexan-1-ol)?
(2S)-2-aminobutanedioic acid;bis(hexan-1-ol) has a molecular weight of 337.46 g/mol, XLogP of 1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;bis(hexan-1-ol) is sourced from PubChem (CID 87354643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).