3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane

C20H34N2O4 — CID 160625754

IUPAC3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
SMILESCOC.NCCCCCCCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H28N2O3.C2H6O/c19-13-9-4-2-1-3-8-12-17(21)20-16(14-18(22)23)15-10-6-5-7-11-15;1-3-2/h5-7,10-11,16H,1-4,8-9,12-14,19H2,(H,20,21)(H,22,23);1-2H3
InChIKeyRHGUNCIBKLVXFP-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.27
Rot. Bonds12

About 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane

3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane (PubChem CID 160625754) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane.

Molecular Properties

Compound Name3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
PubChem CID160625754
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
SMILESCOC.NCCCCCCCCC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H28N2O3.C2H6O/c19-13-9-4-2-1-3-8-12-17(21)20-16(14-18(22)23)15-10-6-5-7-11-15;1-3-2/h5-7,10-11,16H,1-4,8-9,12-14,19H2,(H,20,21)(H,22,23);1-2H3
InChIKeyRHGUNCIBKLVXFP-UHFFFAOYSA-N
XLogP3.27
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(2-hydroxy-1-phenylethyl)heptanamide
CID 63183869
7-amino-N-(3-methyl-1-phenylbutyl)heptanamide;hydrochloride
CID 119689313
6-amino-N-(1,2-diphenylethyl)hexanamide
CID 42792343
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
4-amino-N-(1-phenylpropyl)butanamide
CID 62305395
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
7-amino-N-(2-morpholin-4-yl-1-phenylethyl)heptanamide
CID 119835990
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835

Frequently Asked Questions

What is the IUPAC name of 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane?
The IUPAC name of 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane (CID 160625754) is 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane.
What is the SMILES notation for 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane?
The canonical SMILES for 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane is COC.NCCCCCCCCC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane?
The InChIKey is RHGUNCIBKLVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C2H6O/c19-13-9-4-2-1-3-8-12-17(21)20-16(14-18(22)23)15-10-6-5-7-11-15;1-3-2/h5-7,10-11,16H,1-4,8-9,12-14,19H2,(H,20,21)(H,22,23);1-2H3.
What are the key properties of 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane?
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane has a molecular weight of 366.50 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane is sourced from PubChem (CID 160625754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).