5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid

C14H27N3O4 — CID 106038884

IUPAC5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H27N3O4/c1-10(2)17(3)8-4-7-15-14(20)16-9-11-5-6-12(21-11)13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyYTCGNNUMQCMBME-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.65
Rot. Bonds8

About 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid

5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 106038884) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid
PubChem CID106038884
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H27N3O4/c1-10(2)17(3)8-4-7-15-14(20)16-9-11-5-6-12(21-11)13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyYTCGNNUMQCMBME-UHFFFAOYSA-N
XLogP0.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.65
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

5-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 82938900
5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113495133
5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113457975
5-[[(2-propan-2-yloxyacetyl)amino]methyl]oxolane-2-carboxylic acid
CID 112602301
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039169
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
N'-methyl-N-[(5-methyloxolan-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106040718
N-(cyclohexylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581253
4-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]morpholine-2-carboxylic acid
CID 106038928
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid (CID 106038884) is 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid is CC(C)N(C)CCCNC(=O)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is YTCGNNUMQCMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-10(2)17(3)8-4-7-15-14(20)16-9-11-5-6-12(21-11)13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid?
5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).