2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid

C14H28N2O3 — CID 62973505

IUPAC2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCN1CCCOCC1)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-7-15-14(2,13(17)18)6-4-8-16-9-5-11-19-12-10-16/h15H,3-12H2,1-2H3,(H,17,18)
InChIKeyVGOORYIDWNGSQA-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.33
Rot. Bonds8

About 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid

2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid (PubChem CID 62973505) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
PubChem CID62973505
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCN1CCCOCC1)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-7-15-14(2,13(17)18)6-4-8-16-9-5-11-19-12-10-16/h15H,3-12H2,1-2H3,(H,17,18)
InChIKeyVGOORYIDWNGSQA-UHFFFAOYSA-N
XLogP1.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
CID 62972427
2-methyl-2-(3-morpholin-4-ylpropylamino)butanoic acid
CID 114994322
5-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanoic acid
CID 106588666
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
CID 65282090
5-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 63635242
2,2-dimethyl-5-morpholin-4-ylpentanoic acid
CID 65254938
methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
CID 62973331
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanamide
CID 62974573
4-hexyl-1,4-oxazepane
CID 166849903
5-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 65281659
2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869
6-(1,4-oxazepan-4-yl)hexan-3-one
CID 106801426

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid (CID 62973505) is 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid is CCCNC(C)(CCCN1CCCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid?
The InChIKey is VGOORYIDWNGSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-3-7-15-14(2,13(17)18)6-4-8-16-9-5-11-19-12-10-16/h15H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid?
2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid is sourced from PubChem (CID 62973505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).