3-aminodocosanedioic acid

C22H43NO4 — CID 57269564

IUPAC3-aminodocosanedioic acid
SMILESNC(CCCCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C22H43NO4/c23-20(19-22(26)27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20H,1-19,23H2,(H,24,25)(H,26,27)
InChIKeyRGNCTCKVVQRQDG-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.89
Rot. Bonds21

About 3-aminodocosanedioic acid

3-aminodocosanedioic acid (PubChem CID 57269564) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 3-aminodocosanedioic acid.

Molecular Properties

Compound Name3-aminodocosanedioic acid
PubChem CID57269564
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name3-aminodocosanedioic acid
SMILESNC(CCCCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C22H43NO4/c23-20(19-22(26)27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20H,1-19,23H2,(H,24,25)(H,26,27)
InChIKeyRGNCTCKVVQRQDG-UHFFFAOYSA-N
XLogP5.89
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,12-diaminoheptadecanedioic acid
CID 23455605
5-aminododecanedioic acid
CID 3835680
6-amino-8-aminooxy-8-oxooctanoic acid
CID 175277198
3-amino-12-hydroxydodecanoic acid
CID 146253643
3,7-diaminoheptanoic acid
CID 4695301
3-aminononanoic acid
CID 2832746
(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
CID 161168741
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
7-aminoundecanoic acid
CID 87457372
9-aminopentadecanoic acid
CID 87304604
11-aminotetradecanoic acid
CID 87305919

Frequently Asked Questions

What is the IUPAC name of 3-aminodocosanedioic acid?
The IUPAC name of 3-aminodocosanedioic acid (CID 57269564) is 3-aminodocosanedioic acid.
What is the SMILES notation for 3-aminodocosanedioic acid?
The canonical SMILES for 3-aminodocosanedioic acid is NC(CCCCCCCCCCCCCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-aminodocosanedioic acid?
The InChIKey is RGNCTCKVVQRQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c23-20(19-22(26)27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20H,1-19,23H2,(H,24,25)(H,26,27).
What are the key properties of 3-aminodocosanedioic acid?
3-aminodocosanedioic acid has a molecular weight of 385.59 g/mol, XLogP of 5.89, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminodocosanedioic acid is sourced from PubChem (CID 57269564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).