(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate

C26H45N3O5 — CID 59294401

IUPAC(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCOc1cccc(OCCCCCN(C)C(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C26H45N3O5/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-28(2)26(32)27-22(19-25(30)31)21-29(3,4)5/h13-15,20,22H,6-12,16-19,21H2,1-5H3,(H-,27,30,31,32)/t22-/m1/s1
InChIKeyMFPYLBKJMCFXBO-JOCHJYFZSA-N
MW479.66 g/mol
LogP3.05
Rot. Bonds18

About (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 59294401) has the molecular formula C26H45N3O5 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID59294401
Molecular FormulaC26H45N3O5
Molecular Weight479.66 g/mol
Exact Mass479.34
IUPAC Name(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCOc1cccc(OCCCCCN(C)C(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C26H45N3O5/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-28(2)26(32)27-22(19-25(30)31)21-29(3,4)5/h13-15,20,22H,6-12,16-19,21H2,1-5H3,(H-,27,30,31,32)/t22-/m1/s1
InChIKeyMFPYLBKJMCFXBO-JOCHJYFZSA-N
XLogP3.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828
[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
CID 68741933
3-tetradecoxybenzoate
CID 168826216
1,3-dihexadecoxybenzene
CID 12686834
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
[(2R)-3-carboxy-2-[4-(3-pentoxyphenoxy)butoxy-sulfanylphosphinothioyl]oxypropyl]-trimethylazanium
CID 54545378
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
[2-[4-(3-butoxyphenoxy)butoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium hydroxide
CID 22407864
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263
1-nitro-3-octoxybenzene
CID 3442932
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 59294401) is (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate is CCCCCCOc1cccc(OCCCCCN(C)C(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1.
What is the InChIKey of (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is MFPYLBKJMCFXBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H45N3O5/c1-6-7-8-11-17-33-23-14-13-15-24(20-23)34-18-12-9-10-16-28(2)26(32)27-22(19-25(30)31)21-29(3,4)5/h13-15,20,22H,6-12,16-19,21H2,1-5H3,(H-,27,30,31,32)/t22-/m1/s1.
What are the key properties of (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 479.66 g/mol, XLogP of 3.05, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 59294401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).