11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid

C20H32N2O3 — CID 175510550

IUPAC11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid
SMILESCC(CCCCCCCCC(=O)O)C(=O)N[C@@H](C)c1ccc(N)cc1
InChIInChI=1S/C20H32N2O3/c1-15(9-7-5-3-4-6-8-10-19(23)24)20(25)22-16(2)17-11-13-18(21)14-12-17/h11-16H,3-10,21H2,1-2H3,(H,22,25)(H,23,24)/t15?,16-/m0/s1
InChIKeyIPYKZJSYKJCLDJ-LYKKTTPLSA-N
MW348.49 g/mol
LogP4.29
Rot. Bonds12

About 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid

11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid (PubChem CID 175510550) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid.

Molecular Properties

Compound Name11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid
PubChem CID175510550
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid
SMILESCC(CCCCCCCCC(=O)O)C(=O)N[C@@H](C)c1ccc(N)cc1
InChIInChI=1S/C20H32N2O3/c1-15(9-7-5-3-4-6-8-10-19(23)24)20(25)22-16(2)17-11-13-18(21)14-12-17/h11-16H,3-10,21H2,1-2H3,(H,22,25)(H,23,24)/t15?,16-/m0/s1
InChIKeyIPYKZJSYKJCLDJ-LYKKTTPLSA-N
XLogP4.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid?
The IUPAC name of 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid (CID 175510550) is 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid.
What is the SMILES notation for 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid?
The canonical SMILES for 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid is CC(CCCCCCCCC(=O)O)C(=O)N[C@@H](C)c1ccc(N)cc1.
What is the InChIKey of 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid?
The InChIKey is IPYKZJSYKJCLDJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15(9-7-5-3-4-6-8-10-19(23)24)20(25)22-16(2)17-11-13-18(21)14-12-17/h11-16H,3-10,21H2,1-2H3,(H,22,25)(H,23,24)/t15?,16-/m0/s1.
What are the key properties of 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid?
11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid has a molecular weight of 348.49 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(1S)-1-(4-aminophenyl)ethyl]amino]-10-methyl-11-oxoundecanoic acid is sourced from PubChem (CID 175510550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).