acetic acid;3,4-diaminobutanoic acid

C12H26N2O10 — CID 173099381

IUPACacetic acid;3,4-diaminobutanoic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCC(N)CC(=O)O
InChIInChI=1S/C4H10N2O2.4C2H4O2/c5-2-3(6)1-4(7)8;4*1-2(3)4/h3H,1-2,5-6H2,(H,7,8);4*1H3,(H,3,4)
InChIKeyMZIBATCDKRMEFJ-UHFFFAOYSA-N
MW358.34 g/mol
LogP-0.89
Rot. Bonds3

About acetic acid;3,4-diaminobutanoic acid

acetic acid;3,4-diaminobutanoic acid (PubChem CID 173099381) has the molecular formula C12H26N2O10 and a molecular weight of 358.34 g/mol. Its IUPAC name is acetic acid;3,4-diaminobutanoic acid.

Molecular Properties

Compound Nameacetic acid;3,4-diaminobutanoic acid
PubChem CID173099381
Molecular FormulaC12H26N2O10
Molecular Weight358.34 g/mol
Exact Mass358.16
IUPAC Nameacetic acid;3,4-diaminobutanoic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCC(N)CC(=O)O
InChIInChI=1S/C4H10N2O2.4C2H4O2/c5-2-3(6)1-4(7)8;4*1-2(3)4/h3H,1-2,5-6H2,(H,7,8);4*1H3,(H,3,4)
InChIKeyMZIBATCDKRMEFJ-UHFFFAOYSA-N
XLogP-0.89
TPSA238.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;3,4-diaminobutanoic acid;hydride
CID 173483530
acetic acid;3,4-diaminobutane-1,1-diol
CID 87796171
(3S)-3-amino-4-[hydroxy(methyl)phosphanyl]butanoic acid
CID 174996268
3,4-diaminobutanamide
CID 66426891
CID 173365109
CID 173365109
azane;3,5-diaminopentanoic acid
CID 173202896
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
acetic acid;methanediamine
CID 162329452
acetic acid;copper;2-methylpropan-1-amine
CID 88782115
3,7-diaminoheptanoic acid
CID 4695301
azane;3,5-diaminopentanoic acid;iron;hydrate
CID 173139840
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-diaminobutanoic acid?
The IUPAC name of acetic acid;3,4-diaminobutanoic acid (CID 173099381) is acetic acid;3,4-diaminobutanoic acid.
What is the SMILES notation for acetic acid;3,4-diaminobutanoic acid?
The canonical SMILES for acetic acid;3,4-diaminobutanoic acid is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCC(N)CC(=O)O.
What is the InChIKey of acetic acid;3,4-diaminobutanoic acid?
The InChIKey is MZIBATCDKRMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.4C2H4O2/c5-2-3(6)1-4(7)8;4*1-2(3)4/h3H,1-2,5-6H2,(H,7,8);4*1H3,(H,3,4).
What are the key properties of acetic acid;3,4-diaminobutanoic acid?
acetic acid;3,4-diaminobutanoic acid has a molecular weight of 358.34 g/mol, XLogP of -0.89, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-diaminobutanoic acid is sourced from PubChem (CID 173099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).