(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate

C17H35N3O3 — CID 11012931

IUPAC(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/t15-/m1/s1
InChIKeyJSALLKVJVSPQDX-OAHLLOKOSA-N
MW329.49 g/mol
LogP1.25
Rot. Bonds13

About (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate

(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 11012931) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID11012931
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Name(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/t15-/m1/s1
InChIKeyJSALLKVJVSPQDX-OAHLLOKOSA-N
XLogP1.25
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828
1-heptan-4-yl-3-pentylurea
CID 123857321
N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
CID 138398766
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
CID 87390683
1-hexyl-3-propan-2-ylurea
CID 23264656
3-[amino-(trimethylazaniumyl)methyl]-4-(heptylamino)-4-oxobutanoate
CID 87453786
1-butyl-3-octylurea
CID 17269600
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate (CID 11012931) is (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate is CCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is JSALLKVJVSPQDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/t15-/m1/s1.
What are the key properties of (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate?
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 329.49 g/mol, XLogP of 1.25, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 11012931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).