2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid

C16H32N2O3 — CID 64705224

IUPAC2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-8-17-16(3,15(19)20)10-13(2)18(4)11-14-7-6-9-21-12-14/h13-14,17H,5-12H2,1-4H3,(H,19,20)
InChIKeyILVNOOBGAHZGEP-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.97
Rot. Bonds9

About 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid

2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid (PubChem CID 64705224) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
PubChem CID64705224
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-5-8-17-16(3,15(19)20)10-13(2)18(4)11-14-7-6-9-21-12-14/h13-14,17H,5-12H2,1-4H3,(H,19,20)
InChIKeyILVNOOBGAHZGEP-UHFFFAOYSA-N
XLogP1.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclohexylmethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64711667
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424
3-[methyl(oxan-3-ylmethyl)amino]butanehydrazide
CID 63706863
2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoic acid
CID 64725842
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713446
2-(cyclopropylamino)-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]pentanoic acid
CID 64705280
4-N-methyl-4-N-(oxan-3-ylmethyl)-1-N-propylpentane-1,4-diamine
CID 55225870
4-[1-cyclopropylethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64711737
2-methyl-2-(methylamino)-4-[methyl(oxan-3-ylmethyl)amino]butanoic acid
CID 55226445
3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid
CID 63711612
2-amino-2-methyl-3-[methyl(oxan-3-ylmethyl)amino]propanoic acid
CID 63712672
4-(2-cyclobutylethoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 106204642

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid (CID 64705224) is 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)N(C)CC1CCCOC1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid?
The InChIKey is ILVNOOBGAHZGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-8-17-16(3,15(19)20)10-13(2)18(4)11-14-7-6-9-21-12-14/h13-14,17H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid?
2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid has a molecular weight of 300.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64705224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).