4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid

C15H28N2O4 — CID 115440545

IUPAC4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-4-12(5-2)11(3)17-14(20)16-10-15(13(18)19)6-8-21-9-7-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPTPDQJAQQRMMGX-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.99
Rot. Bonds7

About 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440545) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440545
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-4-12(5-2)11(3)17-14(20)16-10-15(13(18)19)6-8-21-9-7-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPTPDQJAQQRMMGX-UHFFFAOYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440287
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451382
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440545) is 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid is CCC(CC)C(C)NC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is PTPDQJAQQRMMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-4-12(5-2)11(3)17-14(20)16-10-15(13(18)19)6-8-21-9-7-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).