4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid

C15H28N2O4 — CID 115292985

IUPAC4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESCC(C)CCCC(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-11(2)5-4-6-12(3)16-14(20)17-15(13(18)19)7-9-21-10-8-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCTSMBEWOMDEQQE-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.13
Rot. Bonds7

About 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid

4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 115292985) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID115292985
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESCC(C)CCCC(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-11(2)5-4-6-12(3)16-14(20)17-15(13(18)19)7-9-21-10-8-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCTSMBEWOMDEQQE-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113478039
4-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 114202687
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115292996
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid (CID 115292985) is 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid is CC(C)CCCC(C)NC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is CTSMBEWOMDEQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)5-4-6-12(3)16-14(20)17-15(13(18)19)7-9-21-10-8-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115292985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).