12-(4-carboxybutanoylamino)dodecanoic acid

C17H31NO5 — CID 141106762

IUPAC12-(4-carboxybutanoylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)CCCC(=O)O
InChIInChI=1S/C17H31NO5/c19-15(11-10-13-17(22)23)18-14-9-7-5-3-1-2-4-6-8-12-16(20)21/h1-14H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyXGBWTTAEDFRYFY-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.34
Rot. Bonds16

About 12-(4-carboxybutanoylamino)dodecanoic acid

12-(4-carboxybutanoylamino)dodecanoic acid (PubChem CID 141106762) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 12-(4-carboxybutanoylamino)dodecanoic acid.

Molecular Properties

Compound Name12-(4-carboxybutanoylamino)dodecanoic acid
PubChem CID141106762
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name12-(4-carboxybutanoylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)CCCC(=O)O
InChIInChI=1S/C17H31NO5/c19-15(11-10-13-17(22)23)18-14-9-7-5-3-1-2-4-6-8-12-16(20)21/h1-14H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyXGBWTTAEDFRYFY-UHFFFAOYSA-N
XLogP3.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.34
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

12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
16-(butanoylamino)hexadecanoic acid
CID 118711043
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456

Frequently Asked Questions

What is the IUPAC name of 12-(4-carboxybutanoylamino)dodecanoic acid?
The IUPAC name of 12-(4-carboxybutanoylamino)dodecanoic acid (CID 141106762) is 12-(4-carboxybutanoylamino)dodecanoic acid.
What is the SMILES notation for 12-(4-carboxybutanoylamino)dodecanoic acid?
The canonical SMILES for 12-(4-carboxybutanoylamino)dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)CCCC(=O)O.
What is the InChIKey of 12-(4-carboxybutanoylamino)dodecanoic acid?
The InChIKey is XGBWTTAEDFRYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c19-15(11-10-13-17(22)23)18-14-9-7-5-3-1-2-4-6-8-12-16(20)21/h1-14H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 12-(4-carboxybutanoylamino)dodecanoic acid?
12-(4-carboxybutanoylamino)dodecanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.34, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-carboxybutanoylamino)dodecanoic acid is sourced from PubChem (CID 141106762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).